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

C28H26N6O3 — CID 177374978

IUPAC5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ncc(C5CC5)o4)c3)n2)C1
InChIInChI=1S/C28H26N6O3/c1-2-25(35)33-13-10-22(16-33)34-17-23(18-8-11-29-12-9-18)26(32-34)20-4-3-5-21(14-20)31-27(36)28-30-15-24(37-28)19-6-7-19/h2-5,8-9,11-12,14-15,17,19,22H,1,6-7,10,13,16H2,(H,31,36)/t22-/m0/s1
InChIKeyVBXIMDTVPRQNND-QFIPXVFZSA-N
MW494.56 g/mol
LogP4.69
Rot. Bonds7

About 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide

5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 177374978) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide
PubChem CID177374978
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ncc(C5CC5)o4)c3)n2)C1
InChIInChI=1S/C28H26N6O3/c1-2-25(35)33-13-10-22(16-33)34-17-23(18-8-11-29-12-9-18)26(32-34)20-4-3-5-21(14-20)31-27(36)28-30-15-24(37-28)19-6-7-19/h2-5,8-9,11-12,14-15,17,19,22H,1,6-7,10,13,16H2,(H,31,36)/t22-/m0/s1
InChIKeyVBXIMDTVPRQNND-QFIPXVFZSA-N
XLogP4.69
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.69
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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Related Compounds

2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
CID 177374968
tert-butyl 4-[3-(3-aminophenyl)-4-pyridin-4-ylpyrazol-1-yl]piperidine-1-carboxylate
CID 67184415
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3-pyridin-4-ylpyridine-2-carboxamide
CID 135365529
3-[4-(3-chlorophenoxy)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 144571750
1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130248854
4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118519818
ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 158391372
1-[3-[6-(2-fluorophenyl)indazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 155667105
3-[4-(3-chlorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 123381274
4-[4-[6-amino-5-[(3-hydroxyphenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
CID 175249125
(2S)-4-prop-2-enoyl-N-(4-pyridin-4-ylphenyl)morpholine-2-carboxamide
CID 172889899
4-[4-amino-7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-phenylbenzamide
CID 146524125

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide (CID 177374978) is 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide is C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ncc(C5CC5)o4)c3)n2)C1.
What is the InChIKey of 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is VBXIMDTVPRQNND-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-2-25(35)33-13-10-22(16-33)34-17-23(18-8-11-29-12-9-18)26(32-34)20-4-3-5-21(14-20)31-27(36)28-30-15-24(37-28)19-6-7-19/h2-5,8-9,11-12,14-15,17,19,22H,1,6-7,10,13,16H2,(H,31,36)/t22-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 177374978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).