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

C27H25ClF4N8O — CID 175612656

IUPAC2-(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
SMILESCC(C)n1ncc(Cl)c1-c1ncc2c(n1)N(Cc1cc(F)c3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=O)N2C
InChIInChI=1S/C27H25ClF4N8O/c1-14(2)40-23(17(28)9-34-40)24-33-10-19-25(36-24)39(13-21(41)37(19)3)11-15-7-16-5-4-6-38-12-20(27(30,31)32)35-26(38)22(16)18(29)8-15/h7-10,12,14H,4-6,11,13H2,1-3H3
InChIKeyNAXBDEPXMPWRHX-UHFFFAOYSA-N
MW589.00 g/mol
LogP5.53
Rot. Bonds4

About 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

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 (PubChem CID 175612656) has the molecular formula C27H25ClF4N8O and a molecular weight of 589.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID175612656
Molecular FormulaC27H25ClF4N8O
Molecular Weight589.00 g/mol
Exact Mass588.18
IUPAC Name2-(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
SMILESCC(C)n1ncc(Cl)c1-c1ncc2c(n1)N(Cc1cc(F)c3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=O)N2C
InChIInChI=1S/C27H25ClF4N8O/c1-14(2)40-23(17(28)9-34-40)24-33-10-19-25(36-24)39(13-21(41)37(19)3)11-15-7-16-5-4-6-38-12-20(27(30,31)32)35-26(38)22(16)18(29)8-15/h7-10,12,14H,4-6,11,13H2,1-3H3
InChIKeyNAXBDEPXMPWRHX-UHFFFAOYSA-N
XLogP5.53
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.00
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1ncc(Cl)c1-c1ncc2c(n1)N(Cc1cc(F)c3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=O)N2C.
What is the InChIKey of 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?
The InChIKey is NAXBDEPXMPWRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N8O/c1-14(2)40-23(17(28)9-34-40)24-33-10-19-25(36-24)39(13-21(41)37(19)3)11-15-7-16-5-4-6-38-12-20(27(30,31)32)35-26(38)22(16)18(29)8-15/h7-10,12,14H,4-6,11,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 589.00 g/mol, XLogP of 5.53, 4 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)-8-[[11-fluoro-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 175612656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).