N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide

C27H24ClFN4O — CID 22641608

IUPACN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(-c2ccncc2)c1
InChIInChI=1S/C27H24ClFN4O/c28-20-1-6-24-25(9-12-31-26(24)16-20)32-22-2-4-23(5-3-22)33-27(34)19-13-18(14-21(29)15-19)17-7-10-30-11-8-17/h1,6-16,22-23H,2-5H2,(H,31,32)(H,33,34)
InChIKeyXVNZJRMQNJFXDU-UHFFFAOYSA-N
MW474.97 g/mol
LogP6.24
Rot. Bonds5

About N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide

N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide (PubChem CID 22641608) has the molecular formula C27H24ClFN4O and a molecular weight of 474.97 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide
PubChem CID22641608
Molecular FormulaC27H24ClFN4O
Molecular Weight474.97 g/mol
Exact Mass474.16
IUPAC NameN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(-c2ccncc2)c1
InChIInChI=1S/C27H24ClFN4O/c28-20-1-6-24-25(9-12-31-26(24)16-20)32-22-2-4-23(5-3-22)33-27(34)19-13-18(14-21(29)15-19)17-7-10-30-11-8-17/h1,6-16,22-23H,2-5H2,(H,31,32)(H,33,34)
InChIKeyXVNZJRMQNJFXDU-UHFFFAOYSA-N
XLogP6.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide?
The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide (CID 22641608) is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide?
The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide is O=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(-c2ccncc2)c1.
What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide?
The InChIKey is XVNZJRMQNJFXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O/c28-20-1-6-24-25(9-12-31-26(24)16-20)32-22-2-4-23(5-3-22)33-27(34)19-13-18(14-21(29)15-19)17-7-10-30-11-8-17/h1,6-16,22-23H,2-5H2,(H,31,32)(H,33,34).
What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide?
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide has a molecular weight of 474.97 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-pyridin-4-ylbenzamide is sourced from PubChem (CID 22641608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).