N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide

C27H29N7O2 — CID 155534678

IUPACN-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C27H29N7O2/c1-18-9-10-22(13-28-18)26(35)31-24-16-34-25(29-17-30-34)23(20(24)3)15-32-11-12-33(19(2)14-32)27(36)21-7-5-4-6-8-21/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,31,35)/t19-/m0/s1
InChIKeyOCDURLIAWKCBFY-IBGZPJMESA-N
MW483.58 g/mol
LogP3.34
Rot. Bonds5

About N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide

N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide (PubChem CID 155534678) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide
PubChem CID155534678
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC NameN-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C27H29N7O2/c1-18-9-10-22(13-28-18)26(35)31-24-16-34-25(29-17-30-34)23(20(24)3)15-32-11-12-33(19(2)14-32)27(36)21-7-5-4-6-8-21/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,31,35)/t19-/m0/s1
InChIKeyOCDURLIAWKCBFY-IBGZPJMESA-N
XLogP3.34
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide (CID 155534678) is N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c2C)cn1.
What is the InChIKey of N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is OCDURLIAWKCBFY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N7O2/c1-18-9-10-22(13-28-18)26(35)31-24-16-34-25(29-17-30-34)23(20(24)3)15-32-11-12-33(19(2)14-32)27(36)21-7-5-4-6-8-21/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,31,35)/t19-/m0/s1.
What are the key properties of N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide?
N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 155534678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).