2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one

C29H26ClF3N8O — CID 175612693

IUPAC2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
SMILESO=C1CN(Cc2ccc3c(c2)CCCn2cc(C(F)(F)F)nc2-3)c2nc(-c3c(Cl)cnn3C3CC3)ncc2N1C1CC1
InChIInChI=1S/C29H26ClF3N8O/c30-21-11-35-41(19-6-7-19)25(21)26-34-12-22-28(37-26)39(15-24(42)40(22)18-4-5-18)13-16-3-8-20-17(10-16)2-1-9-38-14-23(29(31,32)33)36-27(20)38/h3,8,10-12,14,18-19H,1-2,4-7,9,13,15H2
InChIKeyQWJMPDNCCSINIY-UHFFFAOYSA-N
MW595.03 g/mol
LogP5.67
Rot. Bonds5

About 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one

2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one (PubChem CID 175612693) has the molecular formula C29H26ClF3N8O and a molecular weight of 595.03 g/mol. Its IUPAC name is 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
PubChem CID175612693
Molecular FormulaC29H26ClF3N8O
Molecular Weight595.03 g/mol
Exact Mass594.19
IUPAC Name2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
SMILESO=C1CN(Cc2ccc3c(c2)CCCn2cc(C(F)(F)F)nc2-3)c2nc(-c3c(Cl)cnn3C3CC3)ncc2N1C1CC1
InChIInChI=1S/C29H26ClF3N8O/c30-21-11-35-41(19-6-7-19)25(21)26-34-12-22-28(37-26)39(15-24(42)40(22)18-4-5-18)13-16-3-8-20-17(10-16)2-1-9-38-14-23(29(31,32)33)36-27(20)38/h3,8,10-12,14,18-19H,1-2,4-7,9,13,15H2
InChIKeyQWJMPDNCCSINIY-UHFFFAOYSA-N
XLogP5.67
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.03
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 175612691
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 170650165
2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 170650173
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-8-[[11-fluoro-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one
CID 175612656
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione
CID 170781204
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one
CID 175612084
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 167494714
2-(trifluoromethyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-8-carboxylic acid
CID 175566712
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5-methyl-6,7-dihydropteridine
CID 175998678
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 177142157
6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 170707664
1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
CID 167753380

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
The IUPAC name of 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one (CID 175612693) is 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one.
What is the SMILES notation for 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
The canonical SMILES for 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one is O=C1CN(Cc2ccc3c(c2)CCCn2cc(C(F)(F)F)nc2-3)c2nc(-c3c(Cl)cnn3C3CC3)ncc2N1C1CC1.
What is the InChIKey of 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
The InChIKey is QWJMPDNCCSINIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N8O/c30-21-11-35-41(19-6-7-19)25(21)26-34-12-22-28(37-26)39(15-24(42)40(22)18-4-5-18)13-16-3-8-20-17(10-16)2-1-9-38-14-23(29(31,32)33)36-27(20)38/h3,8,10-12,14,18-19H,1-2,4-7,9,13,15H2.
What are the key properties of 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one has a molecular weight of 595.03 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 175612693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).