N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide

C25H23ClFN7O2 — CID 162499034

IUPACN-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide
SMILESCc1nc(N)cc(F)c1CNC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C25H23ClFN7O2/c1-13-17(20(27)7-22(29)32-13)10-31-24(35)18-12-34(33-21(18)8-28)11-14-4-15-6-16(26)9-30-23(15)19(5-14)25(2,3)36/h4-7,9,12,36H,10-11H2,1-3H3,(H2,29,32)(H,31,35)
InChIKeyWWUAFEGDIBLQNS-UHFFFAOYSA-N
MW507.96 g/mol
LogP3.59
Rot. Bonds6

About N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide

N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 162499034) has the molecular formula C25H23ClFN7O2 and a molecular weight of 507.96 g/mol. Its IUPAC name is N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide
PubChem CID162499034
Molecular FormulaC25H23ClFN7O2
Molecular Weight507.96 g/mol
Exact Mass507.16
IUPAC NameN-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide
SMILESCc1nc(N)cc(F)c1CNC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C25H23ClFN7O2/c1-13-17(20(27)7-22(29)32-13)10-31-24(35)18-12-34(33-21(18)8-28)11-14-4-15-6-16(26)9-30-23(15)19(5-14)25(2,3)36/h4-7,9,12,36H,10-11H2,1-3H3,(H2,29,32)(H,31,35)
InChIKeyWWUAFEGDIBLQNS-UHFFFAOYSA-N
XLogP3.59
TPSA142.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.96
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide (CID 162499034) is N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide is Cc1nc(N)cc(F)c1CNC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1C#N.
What is the InChIKey of N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?
The InChIKey is WWUAFEGDIBLQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O2/c1-13-17(20(27)7-22(29)32-13)10-31-24(35)18-12-34(33-21(18)8-28)11-14-4-15-6-16(26)9-30-23(15)19(5-14)25(2,3)36/h4-7,9,12,36H,10-11H2,1-3H3,(H2,29,32)(H,31,35).
What are the key properties of N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?
N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 507.96 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-4-fluoro-2-methyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 162499034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).