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

C33H32F3N5O3 — CID 157027358

IUPAC6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5ccnc(C(F)(F)F)c5)c3)CCC4)CC2)c1
InChIInChI=1S/C33H32F3N5O3/c1-19(2)23-14-24(17-37-16-23)32(9-10-32)31-39-26-7-4-12-41(18-25(26)29(43)40-31)30(44)28(42)22-6-3-5-20(13-22)21-8-11-38-27(15-21)33(34,35)36/h3,5-6,8,11,13-17,19,28,42H,4,7,9-10,12,18H2,1-2H3,(H,39,40,43)/t28-/m1/s1
InChIKeyCBXJOJWXFWROAD-MUUNZHRXSA-N
MW603.65 g/mol
LogP5.46
Rot. Bonds6

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

6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027358) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.65 g/mol. Its IUPAC name is 6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID157027358
Molecular FormulaC33H32F3N5O3
Molecular Weight603.65 g/mol
Exact Mass603.25
IUPAC Name6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5ccnc(C(F)(F)F)c5)c3)CCC4)CC2)c1
InChIInChI=1S/C33H32F3N5O3/c1-19(2)23-14-24(17-37-16-23)32(9-10-32)31-39-26-7-4-12-41(18-25(26)29(43)40-31)30(44)28(42)22-6-3-5-20(13-22)21-8-11-38-27(15-21)33(34,35)36/h3,5-6,8,11,13-17,19,28,42H,4,7,9-10,12,18H2,1-2H3,(H,39,40,43)/t28-/m1/s1
InChIKeyCBXJOJWXFWROAD-MUUNZHRXSA-N
XLogP5.46
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[(2R)-2-[3-(3-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027216
6-[2-(3-bromophenyl)-2-hydroxyacetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166816012
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
6-[(2R)-2-[3-(3-tert-butylphenyl)phenyl]-2-hydroxyacetyl]-2-[1-(3-propan-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027425
6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027846
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
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
8-[2-hydroxy-2-[3-(3-propan-2-ylphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,6,7,9-tetrahydro-3H-pyrimido[4,5-c]azepin-4-one
CID 175387739
6-[(2S)-2-[3-(3-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027929
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
6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027948
6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 170307240

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-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-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027358) is 6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-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-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-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-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is CC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(-c5ccnc(C(F)(F)F)c5)c3)CCC4)CC2)c1.
What is the InChIKey of 6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is CBXJOJWXFWROAD-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-19(2)23-14-24(17-37-16-23)32(9-10-32)31-39-26-7-4-12-41(18-25(26)29(43)40-31)30(44)28(42)22-6-3-5-20(13-22)21-8-11-38-27(15-21)33(34,35)36/h3,5-6,8,11,13-17,19,28,42H,4,7,9-10,12,18H2,1-2H3,(H,39,40,43)/t28-/m1/s1.
What are the key properties of 6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
6-[(2R)-2-hydroxy-2-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 603.65 g/mol, XLogP of 5.46, 6 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-[2-(trifluoromethyl)-4-pyridinyl]phenyl]acetyl]-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).