N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide

C23H22ClFN6O2 — CID 139330416

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1CO
InChIInChI=1S/C23H22ClFN6O2/c1-12-3-21(26)29-13(2)17(12)8-28-23(33)18-10-31(30-20(18)11-32)9-14-4-15-6-16(24)7-27-22(15)19(25)5-14/h3-7,10,32H,8-9,11H2,1-2H3,(H2,26,29)(H,28,33)
InChIKeyZYYVQRIZGJWUOH-UHFFFAOYSA-N
MW468.92 g/mol
LogP3.29
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide (PubChem CID 139330416) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
PubChem CID139330416
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1CO
InChIInChI=1S/C23H22ClFN6O2/c1-12-3-21(26)29-13(2)17(12)8-28-23(33)18-10-31(30-20(18)11-32)9-14-4-15-6-16(24)7-27-22(15)19(25)5-14/h3-7,10,32H,8-9,11H2,1-2H3,(H2,26,29)(H,28,33)
InChIKeyZYYVQRIZGJWUOH-UHFFFAOYSA-N
XLogP3.29
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide (CID 139330416) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1CO.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide?
The InChIKey is ZYYVQRIZGJWUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-12-3-21(26)29-13(2)17(12)8-28-23(33)18-10-31(30-20(18)11-32)9-14-4-15-6-16(24)7-27-22(15)19(25)5-14/h3-7,10,32H,8-9,11H2,1-2H3,(H2,26,29)(H,28,33).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139330416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).