3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C27H28F3N7O3 — CID 162380811

IUPAC3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-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#Cc3ccc4c(c3)nc(C(F)(F)F)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H28F3N7O3/c1-4-22(38)35-13-17(12-18(35)14-40-3)37-25(32-2)23(24(31)39)19(34-37)9-5-15-6-10-21-20(11-15)33-26(27(28,29)30)36(21)16-7-8-16/h4,6,10-11,16-18,32H,1,7-8,12-14H2,2-3H3,(H2,31,39)/t17-,18+/m0/s1
InChIKeyHXZKZGJKVZUSRL-ZWKOTPCHSA-N
MW555.56 g/mol
LogP3.10
Rot. Bonds7

About 3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162380811) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162380811
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-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#Cc3ccc4c(c3)nc(C(F)(F)F)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H28F3N7O3/c1-4-22(38)35-13-17(12-18(35)14-40-3)37-25(32-2)23(24(31)39)19(34-37)9-5-15-6-10-21-20(11-15)33-26(27(28,29)30)36(21)16-7-8-16/h4,6,10-11,16-18,32H,1,7-8,12-14H2,2-3H3,(H2,31,39)/t17-,18+/m0/s1
InChIKeyHXZKZGJKVZUSRL-ZWKOTPCHSA-N
XLogP3.10
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162380811) is 3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-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-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-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#Cc3ccc4c(c3)nc(C(F)(F)F)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is HXZKZGJKVZUSRL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c1-4-22(38)35-13-17(12-18(35)14-40-3)37-25(32-2)23(24(31)39)19(34-37)9-5-15-6-10-21-20(11-15)33-26(27(28,29)30)36(21)16-7-8-16/h4,6,10-11,16-18,32H,1,7-8,12-14H2,2-3H3,(H2,31,39)/t17-,18+/m0/s1.
What are the key properties of 3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 555.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-cyclopropyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162380811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).