5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide

C39H35F3N4O5S — CID 157028147

IUPAC5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide
SMILESCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1
InChIInChI=1S/C39H35F3N4O5S/c1-45(21-24-12-14-29(15-13-24)51-28-9-3-2-4-10-28)35(49)26-20-32(52-23-26)38(16-17-38)37-43-31-11-6-18-46(22-30(31)34(48)44-37)36(50)33(47)25-7-5-8-27(19-25)39(40,41)42/h2-5,7-10,12-15,19-20,23,33,47H,6,11,16-18,21-22H2,1H3,(H,43,44,48)/t33-/m1/s1
InChIKeyKWXXCJHIHUXIAX-MGBGTMOVSA-N
MW728.79 g/mol
LogP7.00
Rot. Bonds9

About 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide

5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide (PubChem CID 157028147) has the molecular formula C39H35F3N4O5S and a molecular weight of 728.79 g/mol. Its IUPAC name is 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide
PubChem CID157028147
Molecular FormulaC39H35F3N4O5S
Molecular Weight728.79 g/mol
Exact Mass728.23
IUPAC Name5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide
SMILESCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1
InChIInChI=1S/C39H35F3N4O5S/c1-45(21-24-12-14-29(15-13-24)51-28-9-3-2-4-10-28)35(49)26-20-32(52-23-26)38(16-17-38)37-43-31-11-6-18-46(22-30(31)34(48)44-37)36(50)33(47)25-7-5-8-27(19-25)39(40,41)42/h2-5,7-10,12-15,19-20,23,33,47H,6,11,16-18,21-22H2,1H3,(H,43,44,48)/t33-/m1/s1
InChIKeyKWXXCJHIHUXIAX-MGBGTMOVSA-N
XLogP7.00
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.79
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide
CID 157027727
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-(oxan-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027475
2-[1-[4-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815945
2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815984
N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide
CID 169023686
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027398
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027715
2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 170307263
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(5-phenyl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027404
2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027620
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815746
2-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027585

Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide (CID 157028147) is 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide is CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1.
What is the InChIKey of 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide?
The InChIKey is KWXXCJHIHUXIAX-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H35F3N4O5S/c1-45(21-24-12-14-29(15-13-24)51-28-9-3-2-4-10-28)35(49)26-20-32(52-23-26)38(16-17-38)37-43-31-11-6-18-46(22-30(31)34(48)44-37)36(50)33(47)25-7-5-8-27(19-25)39(40,41)42/h2-5,7-10,12-15,19-20,23,33,47H,6,11,16-18,21-22H2,1H3,(H,43,44,48)/t33-/m1/s1.
What are the key properties of 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide?
5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide has a molecular weight of 728.79 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 157028147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).