N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide

C27H21F2N5O — CID 156744887

IUPACN-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide
SMILESCc1cccc(-c2nn(CC(=O)NCc3c(F)cccc3F)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C27H21F2N5O/c1-17-6-4-11-25(32-17)27-21(18-12-13-30-24-10-3-2-7-19(18)24)15-34(33-27)16-26(35)31-14-20-22(28)8-5-9-23(20)29/h2-13,15H,14,16H2,1H3,(H,31,35)
InChIKeyQGXRIRYULXOGDQ-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.06
Rot. Bonds6

About N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide

N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide (PubChem CID 156744887) has the molecular formula C27H21F2N5O and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide
PubChem CID156744887
Molecular FormulaC27H21F2N5O
Molecular Weight469.50 g/mol
Exact Mass469.17
IUPAC NameN-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide
SMILESCc1cccc(-c2nn(CC(=O)NCc3c(F)cccc3F)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C27H21F2N5O/c1-17-6-4-11-25(32-17)27-21(18-12-13-30-24-10-3-2-7-19(18)24)15-34(33-27)16-26(35)31-14-20-22(28)8-5-9-23(20)29/h2-13,15H,14,16H2,1H3,(H,31,35)
InChIKeyQGXRIRYULXOGDQ-UHFFFAOYSA-N
XLogP5.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide (CID 156744887) is N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide is Cc1cccc(-c2nn(CC(=O)NCc3c(F)cccc3F)cc2-c2ccnc3ccccc23)n1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide?
The InChIKey is QGXRIRYULXOGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O/c1-17-6-4-11-25(32-17)27-21(18-12-13-30-24-10-3-2-7-19(18)24)15-34(33-27)16-26(35)31-14-20-22(28)8-5-9-23(20)29/h2-13,15H,14,16H2,1H3,(H,31,35).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide?
N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide has a molecular weight of 469.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide is sourced from PubChem (CID 156744887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).