(2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide

C30H33N7O3 — CID 170246174

IUPAC(2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide
SMILESCc1cccc(C[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4cc(Nc5ccnn5C)ncc4C)nc3C2=O)c1
InChIInChI=1S/C30H33N7O3/c1-18-6-5-7-21(12-18)13-23(17-38)33-29(39)20(3)37-16-22-8-9-25(34-28(22)30(37)40)24-14-26(31-15-19(24)2)35-27-10-11-32-36(27)4/h5-12,14-15,20,23,38H,13,16-17H2,1-4H3,(H,31,35)(H,33,39)/t20-,23+/m1/s1
InChIKeyQAWKDMUEQFNUEQ-OFNKIYASSA-N
MW539.64 g/mol
LogP3.30
Rot. Bonds9

About (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide

(2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide (PubChem CID 170246174) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide
PubChem CID170246174
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC Name(2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide
SMILESCc1cccc(C[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4cc(Nc5ccnn5C)ncc4C)nc3C2=O)c1
InChIInChI=1S/C30H33N7O3/c1-18-6-5-7-21(12-18)13-23(17-38)33-29(39)20(3)37-16-22-8-9-25(34-28(22)30(37)40)24-14-26(31-15-19(24)2)35-27-10-11-32-36(27)4/h5-12,14-15,20,23,38H,13,16-17H2,1-4H3,(H,31,35)(H,33,39)/t20-,23+/m1/s1
InChIKeyQAWKDMUEQFNUEQ-OFNKIYASSA-N
XLogP3.30
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide?
The IUPAC name of (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide (CID 170246174) is (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide?
The canonical SMILES for (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide is Cc1cccc(C[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4cc(Nc5ccnn5C)ncc4C)nc3C2=O)c1.
What is the InChIKey of (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide?
The InChIKey is QAWKDMUEQFNUEQ-OFNKIYASSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-18-6-5-7-21(12-18)13-23(17-38)33-29(39)20(3)37-16-22-8-9-25(34-28(22)30(37)40)24-14-26(31-15-19(24)2)35-27-10-11-32-36(27)4/h5-12,14-15,20,23,38H,13,16-17H2,1-4H3,(H,31,35)(H,33,39)/t20-,23+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide?
(2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide has a molecular weight of 539.64 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanamide is sourced from PubChem (CID 170246174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).