6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C28H24F3N5O3S — CID 157027370

About 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027370) has the molecular formula C28H24F3N5O3S and a molecular weight of 567.59 g/mol. Its IUPAC name is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157027370
• Molecular Formula: C28H24F3N5O3S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.16
• IUPAC Name: 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C([C@H](O)c1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cncc(-c5cnsc5)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C28H24F3N5O3S/c29-28(30,31)19-4-1-3-16(9-19)23(37)25(39)36-8-2-5-22-21(14-36)24(38)35-26(34-22)27(6-7-27)20-10-17(11-32-13-20)18-12-33-40-15-18/h1,3-4,9-13,15,23,37H,2,5-8,14H2,(H,34,35,38)/t23-/m1/s1
• InChIKey: QCVHCXWEBTUKSC-HSZRJFAPSA-N
• XLogP: 4.40
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The IUPAC name of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027370) is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

What is the SMILES notation for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C([C@H](O)c1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cncc(-c5cnsc5)c4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The InChIKey is QCVHCXWEBTUKSC-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H24F3N5O3S/c29-28(30,31)19-4-1-3-16(9-19)23(37)25(39)36-8-2-5-22-21(14-36)24(38)35-26(34-22)27(6-7-27)20-10-17(11-32-13-20)18-12-33-40-15-18/h1,3-4,9-13,15,23,37H,2,5-8,14H2,(H,34,35,38)/t23-/m1/s1.

What are the key properties of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 567.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[5-(1,2-thiazol-4-yl)-3-pyridinyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).