2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide

C31H28N6O3 — CID 177374967

IUPAC2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIInChI=1S/C31H28N6O3/c1-3-28(38)36-14-11-25(18-36)37-19-27(20-9-12-32-13-10-20)29(34-37)21-5-4-6-24(16-21)33-30(39)22-7-8-26-23(15-22)17-35(2)31(26)40/h3-10,12-13,15-16,19,25H,1,11,14,17-18H2,2H3,(H,33,39)/t25-/m0/s1
InChIKeyZRSILAUGDKDGPL-VWLOTQADSA-N
MW532.60 g/mol
LogP4.41
Rot. Bonds6

About 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide

2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide (PubChem CID 177374967) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide
PubChem CID177374967
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIInChI=1S/C31H28N6O3/c1-3-28(38)36-14-11-25(18-36)37-19-27(20-9-12-32-13-10-20)29(34-37)21-5-4-6-24(16-21)33-30(39)22-7-8-26-23(15-22)17-35(2)31(26)40/h3-10,12-13,15-16,19,25H,1,11,14,17-18H2,2H3,(H,33,39)/t25-/m0/s1
InChIKeyZRSILAUGDKDGPL-VWLOTQADSA-N
XLogP4.41
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide?
The IUPAC name of 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide (CID 177374967) is 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide is C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ccc5c(c4)CN(C)C5=O)c3)n2)C1.
What is the InChIKey of 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide?
The InChIKey is ZRSILAUGDKDGPL-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-3-28(38)36-14-11-25(18-36)37-19-27(20-9-12-32-13-10-20)29(34-37)21-5-4-6-24(16-21)33-30(39)22-7-8-26-23(15-22)17-35(2)31(26)40/h3-10,12-13,15-16,19,25H,1,11,14,17-18H2,2H3,(H,33,39)/t25-/m0/s1.
What are the key properties of 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide?
2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3H-isoindole-5-carboxamide is sourced from PubChem (CID 177374967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).