(2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

C18H18FN5O2S — CID 137159017

IUPAC(2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2ccc(C#N)s2)c2c(O)[nH]cc2c1F)C(N)=O
InChIInChI=1S/C18H18FN5O2S/c1-8(2)5-11(16(21)25)23-17-14(19)10-7-22-18(26)13(10)15(24-17)12-4-3-9(6-20)27-12/h3-4,7-8,11,22-23,26H,5H2,1-2H3,(H2,21,25)/t11-/m1/s1
InChIKeyCRCUEIXRUMJPKX-LLVKDONJSA-N
MW387.44 g/mol
LogP3.32
Rot. Bonds6

About (2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

(2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 137159017) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is (2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
PubChem CID137159017
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name(2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2ccc(C#N)s2)c2c(O)[nH]cc2c1F)C(N)=O
InChIInChI=1S/C18H18FN5O2S/c1-8(2)5-11(16(21)25)23-17-14(19)10-7-22-18(26)13(10)15(24-17)12-4-3-9(6-20)27-12/h3-4,7-8,11,22-23,26H,5H2,1-2H3,(H2,21,25)/t11-/m1/s1
InChIKeyCRCUEIXRUMJPKX-LLVKDONJSA-N
XLogP3.32
TPSA127.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 134532788
(2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 134532834
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-fluoro-1-benzothiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 136598419
(2R)-2-[(7-fluoro-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
CID 137029979
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137030211
(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
(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-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137071449
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137085470
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137092636
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137099570
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137120042

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 137159017) is (2R)-2-[[4-(5-cyanothiophen-2-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-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is CC(C)C[C@@H](Nc1nc(-c2ccc(C#N)s2)c2c(O)[nH]cc2c1F)C(N)=O.
What is the InChIKey of (2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The InChIKey is CRCUEIXRUMJPKX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-8(2)5-11(16(21)25)23-17-14(19)10-7-22-18(26)13(10)15(24-17)12-4-3-9(6-20)27-12/h3-4,7-8,11,22-23,26H,5H2,1-2H3,(H2,21,25)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
(2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 387.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(5-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 137159017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).