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

C27H28ClF2N5O4 — CID 118402000

IUPACN-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)F)c3)nc3ccc(O[C@@H]4CCOC4)c(Cl)c32)C1
InChIInChI=1S/C27H28ClF2N5O4/c1-2-22(36)34-11-4-3-5-17(14-34)35-24-19(6-7-21(23(24)28)39-18-9-12-38-15-18)32-27(35)33-26(37)16-8-10-31-20(13-16)25(29)30/h2,6-8,10,13,17-18,25H,1,3-5,9,11-12,14-15H2,(H,32,33,37)/t17-,18-/m1/s1
InChIKeyXYYQNYVLTGTGPR-QZTJIDSGSA-N
MW560.00 g/mol
LogP5.18
Rot. Bonds7

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

N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide (PubChem CID 118402000) has the molecular formula C27H28ClF2N5O4 and a molecular weight of 560.00 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-(difluoromethyl)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-(difluoromethyl)pyridine-4-carboxamide
PubChem CID118402000
Molecular FormulaC27H28ClF2N5O4
Molecular Weight560.00 g/mol
Exact Mass559.18
IUPAC NameN-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)F)c3)nc3ccc(O[C@@H]4CCOC4)c(Cl)c32)C1
InChIInChI=1S/C27H28ClF2N5O4/c1-2-22(36)34-11-4-3-5-17(14-34)35-24-19(6-7-21(23(24)28)39-18-9-12-38-15-18)32-27(35)33-26(37)16-8-10-31-20(13-16)25(29)30/h2,6-8,10,13,17-18,25H,1,3-5,9,11-12,14-15H2,(H,32,33,37)/t17-,18-/m1/s1
InChIKeyXYYQNYVLTGTGPR-QZTJIDSGSA-N
XLogP5.18
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.00
LogP ≤ 55.18
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-(difluoromethyl)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-(difluoromethyl)pyridine-4-carboxamide (CID 118402000) is N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(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-(difluoromethyl)pyridine-4-carboxamide?
The InChIKey is XYYQNYVLTGTGPR-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H28ClF2N5O4/c1-2-22(36)34-11-4-3-5-17(14-34)35-24-19(6-7-21(23(24)28)39-18-9-12-38-15-18)32-27(35)33-26(37)16-8-10-31-20(13-16)25(29)30/h2,6-8,10,13,17-18,25H,1,3-5,9,11-12,14-15H2,(H,32,33,37)/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-(difluoromethyl)pyridine-4-carboxamide?
N-[7-chloro-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide has a molecular weight of 560.00 g/mol, XLogP of 5.18, 7 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-(difluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118402000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).