3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C26H27FN6O3 — CID 162381485

IUPAC3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nccc(C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H27FN6O3/c1-5-23(34)32-13-17(11-18(32)14-36-4)33-26(29-3)24(25(28)35)21(31-33)7-6-16-10-22-19(12-20(16)27)15(2)8-9-30-22/h5,8-10,12,17-18,29H,1,11,13-14H2,2-4H3,(H2,28,35)/t17-,18+/m0/s1
InChIKeyKYQRBEARVHLKPS-ZWKOTPCHSA-N
MW490.54 g/mol
LogP2.39
Rot. Bonds6

About 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381485) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381485
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nccc(C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H27FN6O3/c1-5-23(34)32-13-17(11-18(32)14-36-4)33-26(29-3)24(25(28)35)21(31-33)7-6-16-10-22-19(12-20(16)27)15(2)8-9-30-22/h5,8-10,12,17-18,29H,1,11,13-14H2,2-4H3,(H2,28,35)/t17-,18+/m0/s1
InChIKeyKYQRBEARVHLKPS-ZWKOTPCHSA-N
XLogP2.39
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[6-fluoro-1-(oxetan-3-yl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381766
3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381241
3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380967
3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381160
3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 164780188
3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381598
3-[2-(1,3-benzothiazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381803
3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167082008
1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide
CID 162380620
3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380615
3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 168927920
5-amino-3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381836

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162381485) is 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nccc(C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is KYQRBEARVHLKPS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-5-23(34)32-13-17(11-18(32)14-36-4)33-26(29-3)24(25(28)35)21(31-33)7-6-16-10-22-19(12-20(16)27)15(2)8-9-30-22/h5,8-10,12,17-18,29H,1,11,13-14H2,2-4H3,(H2,28,35)/t17-,18+/m0/s1.
What are the key properties of 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).