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

C58H55ClF8N4O8 — CID 158617632

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
SMILESCOc1cc(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/C29H27ClF4N2O4.C29H28F4N2O4/c1-39-26-12-17(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/h2-3,6-7,10-13,19-20,35,38H,4-5,8-9,14-15H2,1H3;2-6,9,12-14,20,22,34,37H,7-8,10-11,15-16H2,1H3
InChIKeyHXOVOHJZZSXBSD-UHFFFAOYSA-N
MW1123.53 g/mol
LogP11.73
Rot. Bonds20

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-[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 (PubChem CID 158617632) has the molecular formula C58H55ClF8N4O8 and a molecular weight of 1123.53 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.

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
PubChem CID158617632
Molecular FormulaC58H55ClF8N4O8
Molecular Weight1123.53 g/mol
Exact Mass1122.36
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
SMILESCOc1cc(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/C29H27ClF4N2O4.C29H28F4N2O4/c1-39-26-12-17(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/h2-3,6-7,10-13,19-20,35,38H,4-5,8-9,14-15H2,1H3;2-6,9,12-14,20,22,34,37H,7-8,10-11,15-16H2,1H3
InChIKeyHXOVOHJZZSXBSD-UHFFFAOYSA-N
XLogP11.73
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.53
LogP ≤ 511.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 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
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-[4-(2-acetamidopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924243
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-[4-(1-acetamidocyclobutyl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924466
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-[4-(2-aminoethyl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924604
N-[2-[4-(1-benzylazetidin-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924616
N-[(2R)-2-[4-(2-amino-1-methoxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924618
N-[2-[6-(3-chloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 117924620

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?
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 (CID 158617632) 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.
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?
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 is 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?
The InChIKey is HXOVOHJZZSXBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF4N2O4.C29H28F4N2O4/c1-39-26-12-17(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/h2-3,6-7,10-13,19-20,35,38H,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-[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 has a molecular weight of 1123.53 g/mol, XLogP of 11.73, 20 rotatable bonds, 4 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 158617632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).