N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H27ClF3N5O4 — CID 118401858

IUPACN-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc(O[C@@H]4CCOC4)c(Cl)c32)C1
InChIInChI=1S/C27H27ClF3N5O4/c1-2-22(37)35-11-4-3-5-17(14-35)36-24-19(6-7-20(23(24)28)40-18-9-12-39-15-18)33-26(36)34-25(38)16-8-10-32-21(13-16)27(29,30)31/h2,6-8,10,13,17-18H,1,3-5,9,11-12,14-15H2,(H,33,34,38)/t17-,18-/m1/s1
InChIKeyNKBDESFCSPYUQP-QZTJIDSGSA-N
MW577.99 g/mol
LogP5.26
Rot. Bonds6

About N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 118401858) has the molecular formula C27H27ClF3N5O4 and a molecular weight of 577.99 g/mol. Its IUPAC name is N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID118401858
Molecular FormulaC27H27ClF3N5O4
Molecular Weight577.99 g/mol
Exact Mass577.17
IUPAC NameN-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc(O[C@@H]4CCOC4)c(Cl)c32)C1
InChIInChI=1S/C27H27ClF3N5O4/c1-2-22(37)35-11-4-3-5-17(14-35)36-24-19(6-7-20(23(24)28)40-18-9-12-39-15-18)33-26(36)34-25(38)16-8-10-32-21(13-16)27(29,30)31/h2,6-8,10,13,17-18H,1,3-5,9,11-12,14-15H2,(H,33,34,38)/t17-,18-/m1/s1
InChIKeyNKBDESFCSPYUQP-QZTJIDSGSA-N
XLogP5.26
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 118401858) is N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc(O[C@@H]4CCOC4)c(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is NKBDESFCSPYUQP-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4/c1-2-22(37)35-11-4-3-5-17(14-35)36-24-19(6-7-20(23(24)28)40-18-9-12-39-15-18)33-26(36)34-25(38)16-8-10-32-21(13-16)27(29,30)31/h2,6-8,10,13,17-18H,1,3-5,9,11-12,14-15H2,(H,33,34,38)/t17-,18-/m1/s1.
What are the key properties of N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 577.99 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118401858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).