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

C29H31F3N4O4S — CID 157027727

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-propan-2-ylthiophene-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-propan-2-ylthiophene-3-carboxamide (PubChem CID 157027727) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 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-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157027727
• Molecular Formula: C29H31F3N4O4S
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.20
• IUPAC Name: 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
• SMILES: CC(C)N(C)C(=O)c1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1
• InChI: InChI=1S/C29H31F3N4O4S/c1-16(2)35(3)25(39)18-13-22(41-15-18)28(9-10-28)27-33-21-8-5-11-36(14-20(21)24(38)34-27)26(40)23(37)17-6-4-7-19(12-17)29(30,31)32/h4,6-7,12-13,15-16,23,37H,5,8-11,14H2,1-3H3,(H,33,34,38)/t23-/m1/s1
• InChIKey: UIWQAAFPOHVUGB-HSZRJFAPSA-N
• XLogP: 4.42
• TPSA: 106.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-propan-2-ylthiophene-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-propan-2-ylthiophene-3-carboxamide (CID 157027727) 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-propan-2-ylthiophene-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-propan-2-ylthiophene-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-propan-2-ylthiophene-3-carboxamide is CC(C)N(C)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-propan-2-ylthiophene-3-carboxamide?

The InChIKey is UIWQAAFPOHVUGB-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31F3N4O4S/c1-16(2)35(3)25(39)18-13-22(41-15-18)28(9-10-28)27-33-21-8-5-11-36(14-20(21)24(38)34-27)26(40)23(37)17-6-4-7-19(12-17)29(30,31)32/h4,6-7,12-13,15-16,23,37H,5,8-11,14H2,1-3H3,(H,33,34,38)/t23-/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-propan-2-ylthiophene-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-propan-2-ylthiophene-3-carboxamide has a molecular weight of 588.65 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 157027727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).