N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

C24H29N5O — CID 42455229

IUPACN-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
SMILESCc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)CN(C)Cc2cccnc2)c1
InChIInChI=1S/C24H29N5O/c1-17-10-18(2)12-20(11-17)29-23-8-4-7-22(21(23)14-26-29)27-24(30)16-28(3)15-19-6-5-9-25-13-19/h5-6,9-14,22H,4,7-8,15-16H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyJXTZUGFISLBNAH-JOCHJYFZSA-N
MW403.53 g/mol
LogP3.51
Rot. Bonds6

About N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide (PubChem CID 42455229) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
PubChem CID42455229
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC NameN-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
SMILESCc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)CN(C)Cc2cccnc2)c1
InChIInChI=1S/C24H29N5O/c1-17-10-18(2)12-20(11-17)29-23-8-4-7-22(21(23)14-26-29)27-24(30)16-28(3)15-19-6-5-9-25-13-19/h5-6,9-14,22H,4,7-8,15-16H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyJXTZUGFISLBNAH-JOCHJYFZSA-N
XLogP3.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide?
The IUPAC name of N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide (CID 42455229) is N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide.
What is the SMILES notation for N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide?
The canonical SMILES for N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide is Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)CN(C)Cc2cccnc2)c1.
What is the InChIKey of N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide?
The InChIKey is JXTZUGFISLBNAH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29N5O/c1-17-10-18(2)12-20(11-17)29-23-8-4-7-22(21(23)14-26-29)27-24(30)16-28(3)15-19-6-5-9-25-13-19/h5-6,9-14,22H,4,7-8,15-16H2,1-3H3,(H,27,30)/t22-/m1/s1.
What are the key properties of N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide?
N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide has a molecular weight of 403.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide is sourced from PubChem (CID 42455229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).