4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide

C27H30N6O3 — CID 164780261

IUPAC4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2cc(C#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H30N6O3/c1-4-24(34)31-14-20(12-21(31)15-36-3)32-13-18(25(26(28)35)27(32)29-2)7-5-17-6-10-23-22(11-17)30-16-33(23)19-8-9-19/h4,6,10-11,13,16,19-21,29H,1,8-9,12,14-15H2,2-3H3,(H2,28,35)/t20-,21+/m0/s1
InChIKeyZWIKOKHAOAMSSL-LEWJYISDSA-N
MW486.58 g/mol
LogP2.69
Rot. Bonds7

About 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide

4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide (PubChem CID 164780261) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide
PubChem CID164780261
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2cc(C#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H30N6O3/c1-4-24(34)31-14-20(12-21(31)15-36-3)32-13-18(25(26(28)35)27(32)29-2)7-5-17-6-10-23-22(11-17)30-16-33(23)19-8-9-19/h4,6,10-11,13,16,19-21,29H,1,8-9,12,14-15H2,2-3H3,(H2,28,35)/t20-,21+/m0/s1
InChIKeyZWIKOKHAOAMSSL-LEWJYISDSA-N
XLogP2.69
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.69
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-(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-(1,3-benzothiazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381803
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-[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
1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170392867
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
tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162382424
1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382355
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
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide?
The IUPAC name of 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide (CID 164780261) is 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide.
What is the SMILES notation for 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide?
The canonical SMILES for 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide is C=CC(=O)N1C[C@@H](n2cc(C#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide?
The InChIKey is ZWIKOKHAOAMSSL-LEWJYISDSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-4-24(34)31-14-20(12-21(31)15-36-3)32-13-18(25(26(28)35)27(32)29-2)7-5-17-6-10-23-22(11-17)30-16-33(23)19-8-9-19/h4,6,10-11,13,16,19-21,29H,1,8-9,12,14-15H2,2-3H3,(H2,28,35)/t20-,21+/m0/s1.
What are the key properties of 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide?
4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-2-(methylamino)pyrrole-3-carboxamide is sourced from PubChem (CID 164780261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).