4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

C96H102Cl2F9N7O13 — CID 157345465

IUPAC4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
SMILESCC(C)(C)OC(=O)NCC(C)(O)c1cc(C2CN(CCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1.COc1cc(C(=O)CCC(O)(c2cc(C3CN(CCc4ccccc4)C3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC[C@@H](C)O.COc1cc(C(=O)CCC(O)(c2cc(C3CNC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC[C@@H](C)O
InChIInChI=1S/C37H37ClF4N2O5.C30H35ClFN3O3.C29H30F4N2O5/c1-23(45)22-49-33-11-9-26(18-34(33)48-2)32(46)12-14-36(47,37(40,41)42)35-19-27(17-31(43-35)25-8-10-30(39)29(38)16-25)28-20-44(21-28)15-13-24-6-4-3-5-7-24;1-29(2,3)38-28(36)33-19-30(4,37)27-16-22(15-26(34-27)21-10-11-25(32)24(31)14-21)23-17-35(18-23)13-12-20-8-6-5-7-9-20;1-17(36)16-40-25-8-5-19(12-26(25)39-2)24(37)9-10-28(38,29(31,32)33)27-13-20(21-14-34-15-21)11-23(35-27)18-3-6-22(30)7-4-18/h3-11,16-19,23,28,45,47H,12-15,20-22H2,1-2H3;5-11,14-16,23,37H,12-13,17-19H2,1-4H3,(H,33,36);3-8,11-13,17,21,34,36,38H,9-10,14-16H2,1-2H3/t23-,36?;;17-,28?/m1.1/s1
InChIKeyBGXIHTZLVKEXOX-ZGZCKJNQSA-N
MW1803.80 g/mol
LogP18.04
Rot. Bonds33

About 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (PubChem CID 157345465) has the molecular formula C96H102Cl2F9N7O13 and a molecular weight of 1803.80 g/mol. Its IUPAC name is 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

Molecular Properties

Compound Name4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
PubChem CID157345465
Molecular FormulaC96H102Cl2F9N7O13
Molecular Weight1803.80 g/mol
Exact Mass1801.68
IUPAC Name4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
SMILESCC(C)(C)OC(=O)NCC(C)(O)c1cc(C2CN(CCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1.COc1cc(C(=O)CCC(O)(c2cc(C3CN(CCc4ccccc4)C3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC[C@@H](C)O.COc1cc(C(=O)CCC(O)(c2cc(C3CNC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC[C@@H](C)O
InChIInChI=1S/C37H37ClF4N2O5.C30H35ClFN3O3.C29H30F4N2O5/c1-23(45)22-49-33-11-9-26(18-34(33)48-2)32(46)12-14-36(47,37(40,41)42)35-19-27(17-31(43-35)25-8-10-30(39)29(38)16-25)28-20-44(21-28)15-13-24-6-4-3-5-7-24;1-29(2,3)38-28(36)33-19-30(4,37)27-16-22(15-26(34-27)21-10-11-25(32)24(31)14-21)23-17-35(18-23)13-12-20-8-6-5-7-9-20;1-17(36)16-40-25-8-5-19(12-26(25)39-2)24(37)9-10-28(38,29(31,32)33)27-13-20(21-14-34-15-21)11-23(35-27)18-3-6-22(30)7-4-18/h3-11,16-19,23,28,45,47H,12-15,20-22H2,1-2H3;5-11,14-16,23,37H,12-13,17-19H2,1-4H3,(H,33,36);3-8,11-13,17,21,34,36,38H,9-10,14-16H2,1-2H3/t23-,36?;;17-,28?/m1.1/s1
InChIKeyBGXIHTZLVKEXOX-ZGZCKJNQSA-N
XLogP18.04
TPSA267.72 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001803.80
LogP ≤ 518.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one with MolForge

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Related Compounds

benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-1-hydroxypropan-2-yl]carbamate
CID 117924019
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxy-2-methylpropoxy)-3-methoxybenzoyl]amino]propan-2-yl]pyridin-4-yl]propan-2-yl]carbamate
CID 117924349
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(phenacylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924371
ethyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-4-yl]propan-2-yl]carbamate
CID 117924425
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-4-yl]ethyl]carbamate
CID 117924426
N-[2-[6-(3-chloro-4-fluorophenyl)-4-piperidin-4-ylpyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924557
benzyl N-[2-[2-[1-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]-2-hydroxypropan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 117924662
Tert-butyl 2-[4-[[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 117924694
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzohydrazide
CID 117924806
benzyl N-[2-[2-(4-chlorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117924842
Benzyl 3-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-3-hydroxyazetidine-1-carboxylate
CID 117924855
benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117924859

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?
The IUPAC name of 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (CID 157345465) is 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.
What is the SMILES notation for 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?
The canonical SMILES for 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is CC(C)(C)OC(=O)NCC(C)(O)c1cc(C2CN(CCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1.COc1cc(C(=O)CCC(O)(c2cc(C3CN(CCc4ccccc4)C3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC[C@@H](C)O.COc1cc(C(=O)CCC(O)(c2cc(C3CNC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC[C@@H](C)O.
What is the InChIKey of 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?
The InChIKey is BGXIHTZLVKEXOX-ZGZCKJNQSA-N. The full InChI is InChI=1S/C37H37ClF4N2O5.C30H35ClFN3O3.C29H30F4N2O5/c1-23(45)22-49-33-11-9-26(18-34(33)48-2)32(46)12-14-36(47,37(40,41)42)35-19-27(17-31(43-35)25-8-10-30(39)29(38)16-25)28-20-44(21-28)15-13-24-6-4-3-5-7-24;1-29(2,3)38-28(36)33-19-30(4,37)27-16-22(15-26(34-27)21-10-11-25(32)24(31)14-21)23-17-35(18-23)13-12-20-8-6-5-7-9-20;1-17(36)16-40-25-8-5-19(12-26(25)39-2)24(37)9-10-28(38,29(31,32)33)27-13-20(21-14-34-15-21)11-23(35-27)18-3-6-22(30)7-4-18/h3-11,16-19,23,28,45,47H,12-15,20-22H2,1-2H3;5-11,14-16,23,37H,12-13,17-19H2,1-4H3,(H,33,36);3-8,11-13,17,21,34,36,38H,9-10,14-16H2,1-2H3/t23-,36?;;17-,28?/m1.1/s1.
What are the key properties of 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?
4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one has a molecular weight of 1803.80 g/mol, XLogP of 18.04, 33 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-2-hydroxypropyl]carbamate;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 157345465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).