[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

C26H22N8O3 — CID 135354624

IUPAC[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCc1cnc2c(C#N)cc(Cn3cc(C(=O)NCc4c(C)cc(NC(=O)O)nc4C)c(C#N)n3)cc2c1
InChIInChI=1S/C26H22N8O3/c1-14-4-18-6-17(7-19(8-27)24(18)29-10-14)12-34-13-21(22(9-28)33-34)25(35)30-11-20-15(2)5-23(31-16(20)3)32-26(36)37/h4-7,10,13H,11-12H2,1-3H3,(H,30,35)(H,31,32)(H,36,37)
InChIKeyUEZHFAYAJMTNKK-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.56
Rot. Bonds6

About [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (PubChem CID 135354624) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
PubChem CID135354624
Molecular FormulaC26H22N8O3
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC Name[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCc1cnc2c(C#N)cc(Cn3cc(C(=O)NCc4c(C)cc(NC(=O)O)nc4C)c(C#N)n3)cc2c1
InChIInChI=1S/C26H22N8O3/c1-14-4-18-6-17(7-19(8-27)24(18)29-10-14)12-34-13-21(22(9-28)33-34)25(35)30-11-20-15(2)5-23(31-16(20)3)32-26(36)37/h4-7,10,13H,11-12H2,1-3H3,(H,30,35)(H,31,32)(H,36,37)
InChIKeyUEZHFAYAJMTNKK-UHFFFAOYSA-N
XLogP3.56
TPSA169.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The IUPAC name of [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (CID 135354624) is [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.
What is the SMILES notation for [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The canonical SMILES for [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is Cc1cnc2c(C#N)cc(Cn3cc(C(=O)NCc4c(C)cc(NC(=O)O)nc4C)c(C#N)n3)cc2c1.
What is the InChIKey of [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The InChIKey is UEZHFAYAJMTNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O3/c1-14-4-18-6-17(7-19(8-27)24(18)29-10-14)12-34-13-21(22(9-28)33-34)25(35)30-11-20-15(2)5-23(31-16(20)3)32-26(36)37/h4-7,10,13H,11-12H2,1-3H3,(H,30,35)(H,31,32)(H,36,37).
What are the key properties of [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid has a molecular weight of 494.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 135354624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).