4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one

C95H90Cl2F12N6O12 — CID 158649118

IUPAC4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(O)(c2cc(C3CN(CCc4ccccc4)C3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CCC(O)(c2cc(C3CNC3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CCC(O)(c2cc(C3CNC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C37H35ClF4N2O4.C29H27ClF4N2O4.C29H28F4N2O4/c1-47-34-19-25(8-12-33(34)48-28-9-10-28)32(45)13-15-36(46,37(40,41)42)35-20-26(18-31(43-35)24-7-11-30(39)29(38)17-24)27-21-44(22-27)16-14-23-5-3-2-4-6-23;1-39-26-12-17(3-7-25(26)40-20-4-5-20)24(37)8-9-28(38,29(32,33)34)27-13-18(19-14-35-15-19)11-23(36-27)16-2-6-22(31)21(30)10-16;1-38-26-13-18(4-9-25(26)39-22-7-8-22)24(36)10-11-28(37,29(31,32)33)27-14-19(20-15-34-16-20)12-23(35-27)17-2-5-21(30)6-3-17/h2-8,11-12,17-20,27-28,46H,9-10,13-16,21-22H2,1H3;2-3,6-7,10-13,19-20,35,38H,4-5,8-9,14-15H2,1H3;2-6,9,12-14,20,22,34,37H,7-8,10-11,15-16H2,1H3
InChIKeyIBIFTEBNNDIRSK-UHFFFAOYSA-N
MW1806.68 g/mol
LogP19.87
Rot. Bonds33

About 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one

4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one (PubChem CID 158649118) has the molecular formula C95H90Cl2F12N6O12 and a molecular weight of 1806.68 g/mol. Its IUPAC name is 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one.

Molecular Properties

Compound Name4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one
PubChem CID158649118
Molecular FormulaC95H90Cl2F12N6O12
Molecular Weight1806.68 g/mol
Exact Mass1804.58
IUPAC Name4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(O)(c2cc(C3CN(CCc4ccccc4)C3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CCC(O)(c2cc(C3CNC3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CCC(O)(c2cc(C3CNC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C37H35ClF4N2O4.C29H27ClF4N2O4.C29H28F4N2O4/c1-47-34-19-25(8-12-33(34)48-28-9-10-28)32(45)13-15-36(46,37(40,41)42)35-20-26(18-31(43-35)24-7-11-30(39)29(38)17-24)27-21-44(22-27)16-14-23-5-3-2-4-6-23;1-39-26-12-17(3-7-25(26)40-20-4-5-20)24(37)8-9-28(38,29(32,33)34)27-13-18(19-14-35-15-19)11-23(36-27)16-2-6-22(31)21(30)10-16;1-38-26-13-18(4-9-25(26)39-22-7-8-22)24(36)10-11-28(37,29(31,32)33)27-14-19(20-15-34-16-20)12-23(35-27)17-2-5-21(30)6-3-17/h2-8,11-12,17-20,27-28,46H,9-10,13-16,21-22H2,1H3;2-3,6-7,10-13,19-20,35,38H,4-5,8-9,14-15H2,1H3;2-6,9,12-14,20,22,34,37H,7-8,10-11,15-16H2,1H3
InChIKeyIBIFTEBNNDIRSK-UHFFFAOYSA-N
XLogP19.87
TPSA233.25 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001806.68
LogP ≤ 519.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one with MolForge

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Related Compounds

N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(2S)-2-methylazetidin-2-yl]pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924035
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
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
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 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
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 117924941
benzyl N-[3-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]hexyl]carbamate
CID 117936784
benzyl (2R)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate
CID 117936820
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117936962
N-[2-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117936964
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(phenacylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide
CID 117936990
benzyl (2S)-2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-2-methylazetidine-1-carboxylate
CID 117937068

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one?
The IUPAC name of 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one (CID 158649118) is 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one.
What is the SMILES notation for 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one?
The canonical SMILES for 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(O)(c2cc(C3CN(CCc4ccccc4)C3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CCC(O)(c2cc(C3CNC3)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CCC(O)(c2cc(C3CNC3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC1CC1.
What is the InChIKey of 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one?
The InChIKey is IBIFTEBNNDIRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClF4N2O4.C29H27ClF4N2O4.C29H28F4N2O4/c1-47-34-19-25(8-12-33(34)48-28-9-10-28)32(45)13-15-36(46,37(40,41)42)35-20-26(18-31(43-35)24-7-11-30(39)29(38)17-24)27-21-44(22-27)16-14-23-5-3-2-4-6-23;1-39-26-12-17(3-7-25(26)40-20-4-5-20)24(37)8-9-28(38,29(32,33)34)27-13-18(19-14-35-15-19)11-23(36-27)16-2-6-22(31)21(30)10-16;1-38-26-13-18(4-9-25(26)39-22-7-8-22)24(36)10-11-28(37,29(31,32)33)27-14-19(20-15-34-16-20)12-23(35-27)17-2-5-21(30)6-3-17/h2-8,11-12,17-20,27-28,46H,9-10,13-16,21-22H2,1H3;2-3,6-7,10-13,19-20,35,38H,4-5,8-9,14-15H2,1H3;2-6,9,12-14,20,22,34,37H,7-8,10-11,15-16H2,1H3.
What are the key properties of 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one?
4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one has a molecular weight of 1806.68 g/mol, XLogP of 19.87, 33 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidin-3-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(azetidin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[6-(3-chloro-4-fluorophenyl)-4-[1-(2-phenylethyl)azetidin-3-yl]-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one is sourced from PubChem (CID 158649118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).