N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide

C22H20ClF2N3O2 — CID 121281309

IUPACN-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide
SMILESO=C(NC(c1cc(Cl)ccn1)C1(O)CCC(F)(F)CC1)c1nccc2ccccc12
InChIInChI=1S/C22H20ClF2N3O2/c23-15-6-12-26-17(13-15)19(21(30)7-9-22(24,25)10-8-21)28-20(29)18-16-4-2-1-3-14(16)5-11-27-18/h1-6,11-13,19,30H,7-10H2,(H,28,29)
InChIKeyUGMXLDGEQZHXMC-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.69
Rot. Bonds4

About N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide

N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide (PubChem CID 121281309) has the molecular formula C22H20ClF2N3O2 and a molecular weight of 431.87 g/mol. Its IUPAC name is N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide
PubChem CID121281309
Molecular FormulaC22H20ClF2N3O2
Molecular Weight431.87 g/mol
Exact Mass431.12
IUPAC NameN-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide
SMILESO=C(NC(c1cc(Cl)ccn1)C1(O)CCC(F)(F)CC1)c1nccc2ccccc12
InChIInChI=1S/C22H20ClF2N3O2/c23-15-6-12-26-17(13-15)19(21(30)7-9-22(24,25)10-8-21)28-20(29)18-16-4-2-1-3-14(16)5-11-27-18/h1-6,11-13,19,30H,7-10H2,(H,28,29)
InChIKeyUGMXLDGEQZHXMC-UHFFFAOYSA-N
XLogP4.69
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide with MolForge

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Related Compounds

N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
CID 81042151
N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
CID 106354862
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[1-(aminomethyl)cyclopentyl]isoquinoline-1-carboxamide;dihydrochloride
CID 119566360
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-(1-amino-4-methylpentan-2-yl)isoquinoline-1-carboxamide;dihydrochloride
CID 119586830
N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
CID 110851409
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
CID 113276128
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide
CID 94824692
N-tert-butylisoquinoline-1-carboxamide
CID 62046176

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide (CID 121281309) is N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide is O=C(NC(c1cc(Cl)ccn1)C1(O)CCC(F)(F)CC1)c1nccc2ccccc12.
What is the InChIKey of N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide?
The InChIKey is UGMXLDGEQZHXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O2/c23-15-6-12-26-17(13-15)19(21(30)7-9-22(24,25)10-8-21)28-20(29)18-16-4-2-1-3-14(16)5-11-27-18/h1-6,11-13,19,30H,7-10H2,(H,28,29).
What are the key properties of N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide?
N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide has a molecular weight of 431.87 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 121281309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).