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

C17H19F3N6O2 — CID 137059094

IUPAC(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2cnn(C(F)F)c2)c2c(O)[nH]cc2c1F)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/h4-7,10,17,22,24,28H,3H2,1-2H3,(H2,21,27)/t10-/m1/s1
InChIKeyJIEONAUCBJUQAY-SNVBAGLBSA-N
MW396.37 g/mol
LogP2.98
Rot. Bonds7

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

(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 137059094) 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-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
PubChem CID137059094
Molecular FormulaC17H19F3N6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2cnn(C(F)F)c2)c2c(O)[nH]cc2c1F)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/h4-7,10,17,22,24,28H,3H2,1-2H3,(H2,21,27)/t10-/m1/s1
InChIKeyJIEONAUCBJUQAY-SNVBAGLBSA-N
XLogP2.98
TPSA121.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 134532767
(2R)-2-[[4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137029877
(2R)-2-[(7-fluoro-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
CID 137029979
(2R)-2-[[7-fluoro-3-hydroxy-4-(1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137037299
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137037581
(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137045347
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137047823
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137057582
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061235
6-[[(2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061269
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-propan-2-ylpyrazol-4-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137092722
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 137095135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 137059094) is (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[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-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is CC(C)C[C@@H](Nc1nc(-c2cnn(C(F)F)c2)c2c(O)[nH]cc2c1F)C(N)=O.
What is the InChIKey of (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The InChIKey is JIEONAUCBJUQAY-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/h4-7,10,17,22,24,28H,3H2,1-2H3,(H2,21,27)/t10-/m1/s1.
What are the key properties of (2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 396.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 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-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 137059094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).