[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone

C23H23N5O2 — CID 162628007

IUPAC[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
SMILESCn1cccc1-c1nnc2ccc(C(=O)N3CC[C@@H](c4ccccc4)[C@H](O)C3)cn12
InChIInChI=1S/C23H23N5O2/c1-26-12-5-8-19(26)22-25-24-21-10-9-17(14-28(21)22)23(30)27-13-11-18(20(29)15-27)16-6-3-2-4-7-16/h2-10,12,14,18,20,29H,11,13,15H2,1H3/t18-,20+/m0/s1
InChIKeySXBAHUJMUDNILP-AZUAARDMSA-N
MW401.47 g/mol
LogP2.73
Rot. Bonds3

About [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone

[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone (PubChem CID 162628007) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
PubChem CID162628007
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
SMILESCn1cccc1-c1nnc2ccc(C(=O)N3CC[C@@H](c4ccccc4)[C@H](O)C3)cn12
InChIInChI=1S/C23H23N5O2/c1-26-12-5-8-19(26)22-25-24-21-10-9-17(14-28(21)22)23(30)27-13-11-18(20(29)15-27)16-6-3-2-4-7-16/h2-10,12,14,18,20,29H,11,13,15H2,1H3/t18-,20+/m0/s1
InChIKeySXBAHUJMUDNILP-AZUAARDMSA-N
XLogP2.73
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone with MolForge

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Related Compounds

[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 157018139
[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 169420570
[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 164698862
5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157017032
[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 156585181
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 156585731
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]methanone
CID 162638355
1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidine-4-carboxylic acid
CID 84614360
3-(1-methylpyrrol-2-yl)-N-(1,2-oxazol-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 157019171
3-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 163306352
ethyl 1-[3-(1H-pyrrol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
CID 137291244
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone (CID 162628007) is [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone is Cn1cccc1-c1nnc2ccc(C(=O)N3CC[C@@H](c4ccccc4)[C@H](O)C3)cn12.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The InChIKey is SXBAHUJMUDNILP-AZUAARDMSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-26-12-5-8-19(26)22-25-24-21-10-9-17(14-28(21)22)23(30)27-13-11-18(20(29)15-27)16-6-3-2-4-7-16/h2-10,12,14,18,20,29H,11,13,15H2,1H3/t18-,20+/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone has a molecular weight of 401.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone is sourced from PubChem (CID 162628007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).