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

C18H18FN5O2S — CID 58317691

IUPAC(2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2cc(C#N)cs2)c2c(c1F)CNC2=O)C(N)=O
InChIInChI=1S/C18H18FN5O2S/c1-8(2)3-11(16(21)25)23-17-14(19)10-6-22-18(26)13(10)15(24-17)12-4-9(5-20)7-27-12/h4,7-8,11H,3,6H2,1-2H3,(H2,21,25)(H,22,26)(H,23,24)/t11-/m1/s1
InChIKeyHZWOOJCFQCXZBU-LLVKDONJSA-N
MW387.44 g/mol
LogP2.38
Rot. Bonds6

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

(2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 58317691) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is (2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
PubChem CID58317691
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name(2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2cc(C#N)cs2)c2c(c1F)CNC2=O)C(N)=O
InChIInChI=1S/C18H18FN5O2S/c1-8(2)3-11(16(21)25)23-17-14(19)10-6-22-18(26)13(10)15(24-17)12-4-9(5-20)7-27-12/h4,7-8,11H,3,6H2,1-2H3,(H2,21,25)(H,22,26)(H,23,24)/t11-/m1/s1
InChIKeyHZWOOJCFQCXZBU-LLVKDONJSA-N
XLogP2.38
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(4-cyanothiophen-2-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-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 58317691) is (2R)-2-[[4-(4-cyanothiophen-2-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-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is CC(C)C[C@@H](Nc1nc(-c2cc(C#N)cs2)c2c(c1F)CNC2=O)C(N)=O.
What is the InChIKey of (2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The InChIKey is HZWOOJCFQCXZBU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-8(2)3-11(16(21)25)23-17-14(19)10-6-22-18(26)13(10)15(24-17)12-4-9(5-20)7-27-12/h4,7-8,11H,3,6H2,1-2H3,(H2,21,25)(H,22,26)(H,23,24)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
(2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 387.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 58317691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).