3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide

C28H34ClN7O3 — CID 175915233

IUPAC3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCC=CN1C[C@@H](n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3Cl)c(C(N)=O)c2NCCO)C[C@@H]1COC
InChIInChI=1S/C28H34ClN7O3/c1-4-10-34-15-20(13-21(34)16-39-3)36-28(31-9-11-37)26(27(30)38)23(33-36)8-5-18-12-24-25(14-22(18)29)35(17(2)32-24)19-6-7-19/h4,10,12,14,19-21,31,37H,6-7,9,11,13,15-16H2,1-3H3,(H2,30,38)/t20-,21+/m0/s1
InChIKeyAMZWNJRHTMWPCT-LEWJYISDSA-N
MW552.08 g/mol
LogP3.23
Rot. Bonds9

About 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 175915233) has the molecular formula C28H34ClN7O3 and a molecular weight of 552.08 g/mol. Its IUPAC name is 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID175915233
Molecular FormulaC28H34ClN7O3
Molecular Weight552.08 g/mol
Exact Mass551.24
IUPAC Name3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCC=CN1C[C@@H](n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3Cl)c(C(N)=O)c2NCCO)C[C@@H]1COC
InChIInChI=1S/C28H34ClN7O3/c1-4-10-34-15-20(13-21(34)16-39-3)36-28(31-9-11-37)26(27(30)38)23(33-36)8-5-18-12-24-25(14-22(18)29)35(17(2)32-24)19-6-7-19/h4,10,12,14,19-21,31,37H,6-7,9,11,13,15-16H2,1-3H3,(H2,30,38)/t20-,21+/m0/s1
InChIKeyAMZWNJRHTMWPCT-LEWJYISDSA-N
XLogP3.23
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 175915233) is 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide is CC=CN1C[C@@H](n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3Cl)c(C(N)=O)c2NCCO)C[C@@H]1COC.
What is the InChIKey of 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is AMZWNJRHTMWPCT-LEWJYISDSA-N. The full InChI is InChI=1S/C28H34ClN7O3/c1-4-10-34-15-20(13-21(34)16-39-3)36-28(31-9-11-37)26(27(30)38)23(33-36)8-5-18-12-24-25(14-22(18)29)35(17(2)32-24)19-6-7-19/h4,10,12,14,19-21,31,37H,6-7,9,11,13,15-16H2,1-3H3,(H2,30,38)/t20-,21+/m0/s1.
What are the key properties of 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 552.08 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 175915233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).