(3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide

C28H29N7O3 — CID 169281409

IUPAC(3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide
SMILESCc1cccc([C@H](CO)C(C)(C(N)=O)N2Cc3ccc(-c4ccnc(Nc5ccnn5C)c4)nc3C2=O)c1
InChIInChI=1S/C28H29N7O3/c1-17-5-4-6-18(13-17)21(16-36)28(2,27(29)38)35-15-20-7-8-22(32-25(20)26(35)37)19-9-11-30-23(14-19)33-24-10-12-31-34(24)3/h4-14,21,36H,15-16H2,1-3H3,(H2,29,38)(H,30,33)/t21-,28?/m0/s1
InChIKeyCZYQKECVHXHZEE-QDLLFRBVSA-N
MW511.59 g/mol
LogP2.91
Rot. Bonds8

About (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide

(3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide (PubChem CID 169281409) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide.

Molecular Properties

Compound Name(3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide
PubChem CID169281409
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name(3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide
SMILESCc1cccc([C@H](CO)C(C)(C(N)=O)N2Cc3ccc(-c4ccnc(Nc5ccnn5C)c4)nc3C2=O)c1
InChIInChI=1S/C28H29N7O3/c1-17-5-4-6-18(13-17)21(16-36)28(2,27(29)38)35-15-20-7-8-22(32-25(20)26(35)37)19-9-11-30-23(14-19)33-24-10-12-31-34(24)3/h4-14,21,36H,15-16H2,1-3H3,(H2,29,38)(H,30,33)/t21-,28?/m0/s1
InChIKeyCZYQKECVHXHZEE-QDLLFRBVSA-N
XLogP2.91
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide?
The IUPAC name of (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide (CID 169281409) is (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide.
What is the SMILES notation for (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide?
The canonical SMILES for (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide is Cc1cccc([C@H](CO)C(C)(C(N)=O)N2Cc3ccc(-c4ccnc(Nc5ccnn5C)c4)nc3C2=O)c1.
What is the InChIKey of (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide?
The InChIKey is CZYQKECVHXHZEE-QDLLFRBVSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-17-5-4-6-18(13-17)21(16-36)28(2,27(29)38)35-15-20-7-8-22(32-25(20)26(35)37)19-9-11-30-23(14-19)33-24-10-12-31-34(24)3/h4-14,21,36H,15-16H2,1-3H3,(H2,29,38)(H,30,33)/t21-,28?/m0/s1.
What are the key properties of (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide?
(3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide has a molecular weight of 511.59 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide is sourced from PubChem (CID 169281409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).