6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C33H31F3N4O4 — CID 157027548

About 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157027548) has the molecular formula C33H31F3N4O4 and a molecular weight of 604.63 g/mol. Its IUPAC name is 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157027548
• Molecular Formula: C33H31F3N4O4
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.23
• IUPAC Name: 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5ccc(OC(F)(F)F)cc5)c3)CC4)CC2)c1
• InChI: InChI=1S/C33H31F3N4O4/c1-19(2)23-15-24(17-37-16-23)32(11-12-32)31-38-27-10-13-40(18-26(27)29(42)39-31)30(43)28(41)22-5-3-4-21(14-22)20-6-8-25(9-7-20)44-33(34,35)36/h3-9,14-17,19,28,41H,10-13,18H2,1-2H3,(H,38,39,42)/t28-/m1/s1
• InChIKey: AOJXPBWIXUBVLI-MUUNZHRXSA-N
• XLogP: 5.55
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157027548) is 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5ccc(OC(F)(F)F)cc5)c3)CC4)CC2)c1.

What is the InChIKey of 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is AOJXPBWIXUBVLI-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H31F3N4O4/c1-19(2)23-15-24(17-37-16-23)32(11-12-32)31-38-27-10-13-40(18-26(27)29(42)39-31)30(43)28(41)22-5-3-4-21(14-22)20-6-8-25(9-7-20)44-33(34,35)36/h3-9,14-17,19,28,41H,10-13,18H2,1-2H3,(H,38,39,42)/t28-/m1/s1.

What are the key properties of 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 604.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157027548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).