6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C24H20F5N3O2S — CID 157028189

IUPAC6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(N1CCCc2nc(C3(c4cccs4)CC3)[nH]c(=O)c2C1)C(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F5N3O2S/c25-23(26,14-4-1-5-15(12-14)24(27,28)29)21(34)32-10-2-6-17-16(13-32)19(33)31-20(30-17)22(8-9-22)18-7-3-11-35-18/h1,3-5,7,11-12H,2,6,8-10,13H2,(H,30,31,33)
InChIKeyYFEFTFSRDSJWQT-UHFFFAOYSA-N
MW509.50 g/mol
LogP5.00
Rot. Bonds4

About 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157028189) has the molecular formula C24H20F5N3O2S and a molecular weight of 509.50 g/mol. Its IUPAC name is 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID157028189
Molecular FormulaC24H20F5N3O2S
Molecular Weight509.50 g/mol
Exact Mass509.12
IUPAC Name6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(N1CCCc2nc(C3(c4cccs4)CC3)[nH]c(=O)c2C1)C(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F5N3O2S/c25-23(26,14-4-1-5-15(12-14)24(27,28)29)21(34)32-10-2-6-17-16(13-32)19(33)31-20(30-17)22(8-9-22)18-7-3-11-35-18/h1,3-5,7,11-12H,2,6,8-10,13H2,(H,30,31,33)
InChIKeyYFEFTFSRDSJWQT-UHFFFAOYSA-N
XLogP5.00
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one with MolForge

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Related Compounds

2-[1-(3-chlorophenyl)cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027386
6-[2-(3-chlorophenyl)-2,2-difluoroacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027804
6-[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027206
6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 175864910
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
2-[1-[4-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815945
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
2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815984
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-(oxan-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027475
2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 170307263
6-[2-hydroxy-2-(3-methoxyphenyl)acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 169303477
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815746

Frequently Asked Questions

What is the IUPAC name of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157028189) is 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(N1CCCc2nc(C3(c4cccs4)CC3)[nH]c(=O)c2C1)C(F)(F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is YFEFTFSRDSJWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O2S/c25-23(26,14-4-1-5-15(12-14)24(27,28)29)21(34)32-10-2-6-17-16(13-32)19(33)31-20(30-17)22(8-9-22)18-7-3-11-35-18/h1,3-5,7,11-12H,2,6,8-10,13H2,(H,30,31,33).
What are the key properties of 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 509.50 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-2-(1-thiophen-2-ylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157028189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).