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

C29H28ClF3N8O — CID 175612691

IUPAC2-(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
SMILESCC(C)n1ncc(Cl)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=O)N2C1CC1
InChIInChI=1S/C29H28ClF3N8O/c1-16(2)41-25(21(30)11-35-41)26-34-12-22-28(37-26)39(15-24(42)40(22)19-6-7-19)13-17-5-8-20-18(10-17)4-3-9-38-14-23(29(31,32)33)36-27(20)38/h5,8,10-12,14,16,19H,3-4,6-7,9,13,15H2,1-2H3
InChIKeyULTNHIZANZJWCZ-UHFFFAOYSA-N
MW597.05 g/mol
LogP5.92
Rot. Bonds5

About 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

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 (PubChem CID 175612691) has the molecular formula C29H28ClF3N8O and a molecular weight of 597.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID175612691
Molecular FormulaC29H28ClF3N8O
Molecular Weight597.05 g/mol
Exact Mass596.20
IUPAC Name2-(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
SMILESCC(C)n1ncc(Cl)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=O)N2C1CC1
InChIInChI=1S/C29H28ClF3N8O/c1-16(2)41-25(21(30)11-35-41)26-34-12-22-28(37-26)39(15-24(42)40(22)19-6-7-19)13-17-5-8-20-18(10-17)4-3-9-38-14-23(29(31,32)33)36-27(20)38/h5,8,10-12,14,16,19H,3-4,6-7,9,13,15H2,1-2H3
InChIKeyULTNHIZANZJWCZ-UHFFFAOYSA-N
XLogP5.92
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1ncc(Cl)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=O)N2C1CC1.
What is the InChIKey of 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?
The InChIKey is ULTNHIZANZJWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N8O/c1-16(2)41-25(21(30)11-35-41)26-34-12-22-28(37-26)39(15-24(42)40(22)19-6-7-19)13-17-5-8-20-18(10-17)4-3-9-38-14-23(29(31,32)33)36-27(20)38/h5,8,10-12,14,16,19H,3-4,6-7,9,13,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 597.05 g/mol, XLogP of 5.92, 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-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 is sourced from PubChem (CID 175612691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).