N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide

C86H94ClF5N14O9 — CID 158506937

IUPACN-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide
SMILESCC(C)C(=O)Cc1ccc(C(=O)N(CC(=O)N2CC(N)CC(N)C2)c2ccc(-c3ccccc3F)nc2)cc1.NC1CCCCN(C(=O)CN(C(=O)CCCc2cccc(C(F)(F)F)c2F)c2ccc(OCc3ccccc3)cn2)C1.NC1CCCN(C(=O)CN(C(=O)c2ccc(Cl)c(O)c2)c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H34F4N4O3.C30H34FN5O3.C25H26ClN5O3/c32-30-23(10-6-13-26(30)31(33,34)35)11-7-14-28(40)39(20-29(41)38-17-5-4-12-24(36)19-38)27-16-15-25(18-37-27)42-21-22-8-2-1-3-9-22;1-19(2)28(37)13-20-7-9-21(10-8-20)30(39)36(18-29(38)35-16-22(32)14-23(33)17-35)24-11-12-27(34-15-24)25-5-3-4-6-26(25)31;26-20-9-8-18(15-21(20)32)25(34)31(16-23(33)30-13-4-7-19(27)11-14-30)22-10-12-28-24(29-22)17-5-2-1-3-6-17/h1-3,6,8-10,13,15-16,18,24H,4-5,7,11-12,14,17,19-21,36H2;3-12,15,19,22-23H,13-14,16-18,32-33H2,1-2H3;1-3,5-6,8-10,12,15,19,32H,4,7,11,13-14,16,27H2
InChIKeyHKOPSMXDGJISSK-UHFFFAOYSA-N
MW1598.23 g/mol
LogP12.19
Rot. Bonds23

About N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide

N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide (PubChem CID 158506937) has the molecular formula C86H94ClF5N14O9 and a molecular weight of 1598.23 g/mol. Its IUPAC name is N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide
PubChem CID158506937
Molecular FormulaC86H94ClF5N14O9
Molecular Weight1598.23 g/mol
Exact Mass1596.69
IUPAC NameN-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide
SMILESCC(C)C(=O)Cc1ccc(C(=O)N(CC(=O)N2CC(N)CC(N)C2)c2ccc(-c3ccccc3F)nc2)cc1.NC1CCCCN(C(=O)CN(C(=O)CCCc2cccc(C(F)(F)F)c2F)c2ccc(OCc3ccccc3)cn2)C1.NC1CCCN(C(=O)CN(C(=O)c2ccc(Cl)c(O)c2)c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H34F4N4O3.C30H34FN5O3.C25H26ClN5O3/c32-30-23(10-6-13-26(30)31(33,34)35)11-7-14-28(40)39(20-29(41)38-17-5-4-12-24(36)19-38)27-16-15-25(18-37-27)42-21-22-8-2-1-3-9-22;1-19(2)28(37)13-20-7-9-21(10-8-20)30(39)36(18-29(38)35-16-22(32)14-23(33)17-35)24-11-12-27(34-15-24)25-5-3-4-6-26(25)31;26-20-9-8-18(15-21(20)32)25(34)31(16-23(33)30-13-4-7-19(27)11-14-30)22-10-12-28-24(29-22)17-5-2-1-3-6-17/h1-3,6,8-10,13,15-16,18,24H,4-5,7,11-12,14,17,19-21,36H2;3-12,15,19,22-23H,13-14,16-18,32-33H2,1-2H3;1-3,5-6,8-10,12,15,19,32H,4,7,11,13-14,16,27H2
InChIKeyHKOPSMXDGJISSK-UHFFFAOYSA-N
XLogP12.19
TPSA324.03 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.23
LogP ≤ 512.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide with MolForge

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Related Compounds

N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide
CID 160824329
2-[[2-(3-aminoazepan-1-yl)-2-oxoethyl]-(5-phenylmethoxy-2-pyridinyl)amino]-N-(2-phenylethyl)acetamide;2-[[2-(4-aminoazepan-1-yl)-2-oxoethyl]-(2-phenylpyrimidin-4-yl)amino]-N-[(3-chlorophenyl)methyl]acetamide;2-[[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-[6-(2-fluorophenyl)-3-pyridinyl]amino]-N-[2-(2-hydroxyphenyl)ethyl]acetamide
CID 157914367
N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide
CID 158152565
7-amino-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one;2,4-difluorophenol;4-(2,4-difluorophenoxy)-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyridine-2-carboxamide;4-(2,4-difluorophenoxy)-N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyridine-2-carboxamide;4-(2,4-difluorophenoxy)-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)pyridine-2-carboxamide;4-(2,4-difluorophenoxy)pyridine-2-carboxylic acid;methane;methyl 4-chloropyridine-2-carboxylate;methyl 4-(2,4-difluorophenoxy)pyridine-2-carboxylate
CID 161703555
7-amino-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one;2,4-difluorophenol;4-(2,4-difluorophenoxy)-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyridine-2-carboxamide;4-(2,4-difluorophenoxy)-N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyridine-2-carboxamide;4-(2,4-difluorophenoxy)-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)pyridine-2-carboxamide;4-(2,4-difluorophenoxy)pyridine-2-carboxylic acid;methyl 4-chloropyridine-2-carboxylate;methyl 4-(2,4-difluorophenoxy)pyridine-2-carboxylate
CID 162163546

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide?
The IUPAC name of N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide (CID 158506937) is N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide.
What is the SMILES notation for N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide?
The canonical SMILES for N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide is CC(C)C(=O)Cc1ccc(C(=O)N(CC(=O)N2CC(N)CC(N)C2)c2ccc(-c3ccccc3F)nc2)cc1.NC1CCCCN(C(=O)CN(C(=O)CCCc2cccc(C(F)(F)F)c2F)c2ccc(OCc3ccccc3)cn2)C1.NC1CCCN(C(=O)CN(C(=O)c2ccc(Cl)c(O)c2)c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide?
The InChIKey is HKOPSMXDGJISSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N4O3.C30H34FN5O3.C25H26ClN5O3/c32-30-23(10-6-13-26(30)31(33,34)35)11-7-14-28(40)39(20-29(41)38-17-5-4-12-24(36)19-38)27-16-15-25(18-37-27)42-21-22-8-2-1-3-9-22;1-19(2)28(37)13-20-7-9-21(10-8-20)30(39)36(18-29(38)35-16-22(32)14-23(33)17-35)24-11-12-27(34-15-24)25-5-3-4-6-26(25)31;26-20-9-8-18(15-21(20)32)25(34)31(16-23(33)30-13-4-7-19(27)11-14-30)22-10-12-28-24(29-22)17-5-2-1-3-6-17/h1-3,6,8-10,13,15-16,18,24H,4-5,7,11-12,14,17,19-21,36H2;3-12,15,19,22-23H,13-14,16-18,32-33H2,1-2H3;1-3,5-6,8-10,12,15,19,32H,4,7,11,13-14,16,27H2.
What are the key properties of N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide?
N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide has a molecular weight of 1598.23 g/mol, XLogP of 12.19, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-chloro-3-hydroxy-N-(2-phenylpyrimidin-4-yl)benzamide;N-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(5-phenylmethoxy-2-pyridinyl)butanamide;N-[2-(3,5-diaminopiperidin-1-yl)-2-oxoethyl]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(3-methyl-2-oxobutyl)benzamide is sourced from PubChem (CID 158506937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).