N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide

C23H21ClF2N6O — CID 134178601

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C23H21ClF2N6O/c1-12-5-20(27)30-13(2)17(12)9-29-23(33)18-11-32(31-21(18)22(25)26)10-14-3-4-19-15(6-14)7-16(24)8-28-19/h3-8,11,22H,9-10H2,1-2H3,(H2,27,30)(H,29,33)
InChIKeyLWOLUSSBTVYQPC-UHFFFAOYSA-N
MW470.91 g/mol
LogP4.59
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 134178601) has the molecular formula C23H21ClF2N6O and a molecular weight of 470.91 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide
PubChem CID134178601
Molecular FormulaC23H21ClF2N6O
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C23H21ClF2N6O/c1-12-5-20(27)30-13(2)17(12)9-29-23(33)18-11-32(31-21(18)22(25)26)10-14-3-4-19-15(6-14)7-16(24)8-28-19/h3-8,11,22H,9-10H2,1-2H3,(H2,27,30)(H,29,33)
InChIKeyLWOLUSSBTVYQPC-UHFFFAOYSA-N
XLogP4.59
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide (CID 134178601) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LWOLUSSBTVYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6O/c1-12-5-20(27)30-13(2)17(12)9-29-23(33)18-11-32(31-21(18)22(25)26)10-14-3-4-19-15(6-14)7-16(24)8-28-19/h3-8,11,22H,9-10H2,1-2H3,(H2,27,30)(H,29,33).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 470.91 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134178601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).