3-fluoro-5-[3-[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]phenyl]benzonitrile

C33H26F4N4O3 — CID 157028224

IUPAC3-fluoro-5-[3-[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]phenyl]benzonitrile
SMILESN#Cc1cc(F)cc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)c1
InChIInChI=1S/C33H26F4N4O3/c34-25-13-19(17-38)12-22(16-25)20-4-1-6-23(14-20)32(9-10-32)31-39-27-8-3-11-41(18-26(27)29(43)40-31)30(44)28(42)21-5-2-7-24(15-21)33(35,36)37/h1-2,4-7,12-16,28,42H,3,8-11,18H2,(H,39,40,43)/t28-/m1/s1
InChIKeyNYFXQIUHGAINAB-MUUNZHRXSA-N
MW602.59 g/mol
LogP5.55
Rot. Bonds5

About 3-fluoro-5-[3-[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]phenyl]benzonitrile

3-fluoro-5-[3-[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]phenyl]benzonitrile (PubChem CID 157028224) has the molecular formula C33H26F4N4O3 and a molecular weight of 602.59 g/mol. Its IUPAC name is 3-fluoro-5-[3-[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]phenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[3-[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]phenyl]benzonitrile
PubChem CID157028224
Molecular FormulaC33H26F4N4O3
Molecular Weight602.59 g/mol
Exact Mass602.19
IUPAC Name3-fluoro-5-[3-[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]phenyl]benzonitrile
SMILESN#Cc1cc(F)cc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)c1
InChIInChI=1S/C33H26F4N4O3/c34-25-13-19(17-38)12-22(16-25)20-4-1-6-23(14-20)32(9-10-32)31-39-27-8-3-11-41(18-26(27)29(43)40-31)30(44)28(42)21-5-2-7-24(15-21)33(35,36)37/h1-2,4-7,12-16,28,42H,3,8-11,18H2,(H,39,40,43)/t28-/m1/s1
InChIKeyNYFXQIUHGAINAB-MUUNZHRXSA-N
XLogP5.55
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[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]phenyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[3-[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]phenyl]benzonitrile (CID 157028224) is 3-fluoro-5-[3-[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]phenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[3-[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]phenyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[3-[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]phenyl]benzonitrile is N#Cc1cc(F)cc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)[C@H](O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)c1.
What is the InChIKey of 3-fluoro-5-[3-[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]phenyl]benzonitrile?
The InChIKey is NYFXQIUHGAINAB-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H26F4N4O3/c34-25-13-19(17-38)12-22(16-25)20-4-1-6-23(14-20)32(9-10-32)31-39-27-8-3-11-41(18-26(27)29(43)40-31)30(44)28(42)21-5-2-7-24(15-21)33(35,36)37/h1-2,4-7,12-16,28,42H,3,8-11,18H2,(H,39,40,43)/t28-/m1/s1.
What are the key properties of 3-fluoro-5-[3-[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]phenyl]benzonitrile?
3-fluoro-5-[3-[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]phenyl]benzonitrile has a molecular weight of 602.59 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[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]phenyl]benzonitrile is sourced from PubChem (CID 157028224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).