N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

C28H31N7O2 — CID 16736362

IUPACN-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
SMILESCN(C)Cc1cn(Cc2ccc(C(=O)Nc3cccnc3C(=O)NCC3CCC3)c3ccccc23)nn1
InChIInChI=1S/C28H31N7O2/c1-34(2)17-21-18-35(33-32-21)16-20-12-13-24(23-10-4-3-9-22(20)23)27(36)31-25-11-6-14-29-26(25)28(37)30-15-19-7-5-8-19/h3-4,6,9-14,18-19H,5,7-8,15-17H2,1-2H3,(H,30,37)(H,31,36)
InChIKeySSFZFSWHMSZRGY-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.72
Rot. Bonds9

About N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 16736362) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
PubChem CID16736362
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
SMILESCN(C)Cc1cn(Cc2ccc(C(=O)Nc3cccnc3C(=O)NCC3CCC3)c3ccccc23)nn1
InChIInChI=1S/C28H31N7O2/c1-34(2)17-21-18-35(33-32-21)16-20-12-13-24(23-10-4-3-9-22(20)23)27(36)31-25-11-6-14-29-26(25)28(37)30-15-19-7-5-8-19/h3-4,6,9-14,18-19H,5,7-8,15-17H2,1-2H3,(H,30,37)(H,31,36)
InChIKeySSFZFSWHMSZRGY-UHFFFAOYSA-N
XLogP3.72
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (CID 16736362) is N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is CN(C)Cc1cn(Cc2ccc(C(=O)Nc3cccnc3C(=O)NCC3CCC3)c3ccccc23)nn1.
What is the InChIKey of N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is SSFZFSWHMSZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-34(2)17-21-18-35(33-32-21)16-20-12-13-24(23-10-4-3-9-22(20)23)27(36)31-25-11-6-14-29-26(25)28(37)30-15-19-7-5-8-19/h3-4,6,9-14,18-19H,5,7-8,15-17H2,1-2H3,(H,30,37)(H,31,36).
What are the key properties of N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 16736362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).