(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

C17H19F3N6O2 — CID 53250521

IUPAC(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2cnn(C(F)F)c2)c2c(c1F)CNC2=O)C(N)=O
InChIInChI=1S/C17H19F3N6O2/c1-7(2)3-10(14(21)27)24-15-12(18)9-5-22-16(28)11(9)13(25-15)8-4-23-26(6-8)17(19)20/h4,6-7,10,17H,3,5H2,1-2H3,(H2,21,27)(H,22,28)(H,24,25)/t10-/m1/s1
InChIKeyXRGNIAJRYCAFFV-SNVBAGLBSA-N
MW396.37 g/mol
LogP2.03
Rot. Bonds7

About (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 53250521) has the molecular formula C17H19F3N6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
PubChem CID53250521
Molecular FormulaC17H19F3N6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2cnn(C(F)F)c2)c2c(c1F)CNC2=O)C(N)=O
InChIInChI=1S/C17H19F3N6O2/c1-7(2)3-10(14(21)27)24-15-12(18)9-5-22-16(28)11(9)13(25-15)8-4-23-26(6-8)17(19)20/h4,6-7,10,17H,3,5H2,1-2H3,(H2,21,27)(H,22,28)(H,24,25)/t10-/m1/s1
InChIKeyXRGNIAJRYCAFFV-SNVBAGLBSA-N
XLogP2.03
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 53250521) is (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is CC(C)C[C@@H](Nc1nc(-c2cnn(C(F)F)c2)c2c(c1F)CNC2=O)C(N)=O.
What is the InChIKey of (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The InChIKey is XRGNIAJRYCAFFV-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19F3N6O2/c1-7(2)3-10(14(21)27)24-15-12(18)9-5-22-16(28)11(9)13(25-15)8-4-23-26(6-8)17(19)20/h4,6-7,10,17H,3,5H2,1-2H3,(H2,21,27)(H,22,28)(H,24,25)/t10-/m1/s1.
What are the key properties of (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 396.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 53250521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).