N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide

C37H35ClF2N6O3 — CID 175187723

IUPACN-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide
SMILESCOCc1cc(C(=O)NC2(c3nc4cc(CN5CC(F)C5)cc(C#N)c4o3)C=CC=C(c3ccccc3C)C2Cl)ncc1CN1CC(F)C1
InChIInChI=1S/C37H35ClF2N6O3/c1-22-6-3-4-7-29(22)30-8-5-9-37(34(30)38,36-43-31-11-23(15-45-17-27(39)18-45)10-24(13-41)33(31)49-36)44-35(47)32-12-25(21-48-2)26(14-42-32)16-46-19-28(40)20-46/h3-12,14,27-28,34H,15-21H2,1-2H3,(H,44,47)
InChIKeyIYNFVGLDNDXSPD-UHFFFAOYSA-N
MW685.18 g/mol
LogP5.74
Rot. Bonds10

About N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide

N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide (PubChem CID 175187723) has the molecular formula C37H35ClF2N6O3 and a molecular weight of 685.18 g/mol. Its IUPAC name is N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide
PubChem CID175187723
Molecular FormulaC37H35ClF2N6O3
Molecular Weight685.18 g/mol
Exact Mass684.24
IUPAC NameN-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide
SMILESCOCc1cc(C(=O)NC2(c3nc4cc(CN5CC(F)C5)cc(C#N)c4o3)C=CC=C(c3ccccc3C)C2Cl)ncc1CN1CC(F)C1
InChIInChI=1S/C37H35ClF2N6O3/c1-22-6-3-4-7-29(22)30-8-5-9-37(34(30)38,36-43-31-11-23(15-45-17-27(39)18-45)10-24(13-41)33(31)49-36)44-35(47)32-12-25(21-48-2)26(14-42-32)16-46-19-28(40)20-46/h3-12,14,27-28,34H,15-21H2,1-2H3,(H,44,47)
InChIKeyIYNFVGLDNDXSPD-UHFFFAOYSA-N
XLogP5.74
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.18
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide (CID 175187723) is N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide is COCc1cc(C(=O)NC2(c3nc4cc(CN5CC(F)C5)cc(C#N)c4o3)C=CC=C(c3ccccc3C)C2Cl)ncc1CN1CC(F)C1.
What is the InChIKey of N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide?
The InChIKey is IYNFVGLDNDXSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClF2N6O3/c1-22-6-3-4-7-29(22)30-8-5-9-37(34(30)38,36-43-31-11-23(15-45-17-27(39)18-45)10-24(13-41)33(31)49-36)44-35(47)32-12-25(21-48-2)26(14-42-32)16-46-19-28(40)20-46/h3-12,14,27-28,34H,15-21H2,1-2H3,(H,44,47).
What are the key properties of N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide?
N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide has a molecular weight of 685.18 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175187723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).