1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide

C28H27N7O2 — CID 177374980

IUPAC1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cn(C5CC5)cn4)c3)n2)C1
InChIInChI=1S/C28H27N7O2/c1-2-26(36)33-13-10-23(15-33)35-16-24(19-8-11-29-12-9-19)27(32-35)20-4-3-5-21(14-20)31-28(37)25-17-34(18-30-25)22-6-7-22/h2-5,8-9,11-12,14,16-18,22-23H,1,6-7,10,13,15H2,(H,31,37)/t23-/m0/s1
InChIKeyDOSFMPDOTBERPS-QHCPKHFHSA-N
MW493.57 g/mol
LogP4.36
Rot. Bonds7

About 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide

1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide (PubChem CID 177374980) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide
PubChem CID177374980
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cn(C5CC5)cn4)c3)n2)C1
InChIInChI=1S/C28H27N7O2/c1-2-26(36)33-13-10-23(15-33)35-16-24(19-8-11-29-12-9-19)27(32-35)20-4-3-5-21(14-20)31-28(37)25-17-34(18-30-25)22-6-7-22/h2-5,8-9,11-12,14,16-18,22-23H,1,6-7,10,13,15H2,(H,31,37)/t23-/m0/s1
InChIKeyDOSFMPDOTBERPS-QHCPKHFHSA-N
XLogP4.36
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide (CID 177374980) is 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cn(C5CC5)cn4)c3)n2)C1.
What is the InChIKey of 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide?
The InChIKey is DOSFMPDOTBERPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-2-26(36)33-13-10-23(15-33)35-16-24(19-8-11-29-12-9-19)27(32-35)20-4-3-5-21(14-20)31-28(37)25-17-34(18-30-25)22-6-7-22/h2-5,8-9,11-12,14,16-18,22-23H,1,6-7,10,13,15H2,(H,31,37)/t23-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide?
1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 177374980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).