3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C27H30FN7O3 — CID 167082007

IUPAC3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1[C@H](C)O
InChIInChI=1S/C27H30FN7O3/c1-5-24(37)33-13-18(11-22(33)14(2)36)35-27(30-4)25(26(29)38)20(32-35)9-6-16-10-21-23(12-19(16)28)34(15(3)31-21)17-7-8-17/h5,10,12,14,17-18,22,30,36H,1,7-8,11,13H2,2-4H3,(H2,29,38)/t14-,18?,22+/m0/s1
InChIKeyNVNGOGDTGIMPCK-ASEMJGQUSA-N
MW519.58 g/mol
LogP2.26
Rot. Bonds6

About 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 167082007) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID167082007
Molecular FormulaC27H30FN7O3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1[C@H](C)O
InChIInChI=1S/C27H30FN7O3/c1-5-24(37)33-13-18(11-22(33)14(2)36)35-27(30-4)25(26(29)38)20(32-35)9-6-16-10-21-23(12-19(16)28)34(15(3)31-21)17-7-8-17/h5,10,12,14,17-18,22,30,36H,1,7-8,11,13H2,2-4H3,(H2,29,38)/t14-,18?,22+/m0/s1
InChIKeyNVNGOGDTGIMPCK-ASEMJGQUSA-N
XLogP2.26
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 167082007) is 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1CC(n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1[C@H](C)O.
What is the InChIKey of 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is NVNGOGDTGIMPCK-ASEMJGQUSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-5-24(37)33-13-18(11-22(33)14(2)36)35-27(30-4)25(26(29)38)20(32-35)9-6-16-10-21-23(12-19(16)28)34(15(3)31-21)17-7-8-17/h5,10,12,14,17-18,22,30,36H,1,7-8,11,13H2,2-4H3,(H2,29,38)/t14-,18?,22+/m0/s1.
What are the key properties of 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 167082007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).