N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C28H32N8O — CID 44625361

IUPACN-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES[H]/N=C(/c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1)N1CCC(CCn2ccnc2C)CC1
InChIInChI=1S/C28H32N8O/c1-19-30-14-18-34(19)15-11-20-12-16-35(17-13-20)26(29)22-7-5-21(6-8-22)24-3-2-4-25-31-28(33-36(24)25)32-27(37)23-9-10-23/h2-8,14,18,20,23,29H,9-13,15-17H2,1H3,(H,32,33,37)/b29-26-
InChIKeyRLTONOSDKNOXQS-WCTVFOPTSA-N
MW496.62 g/mol
LogP4.38
Rot. Bonds7

About N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 44625361) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID44625361
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC NameN-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES[H]/N=C(/c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1)N1CCC(CCn2ccnc2C)CC1
InChIInChI=1S/C28H32N8O/c1-19-30-14-18-34(19)15-11-20-12-16-35(17-13-20)26(29)22-7-5-21(6-8-22)24-3-2-4-25-31-28(33-36(24)25)32-27(37)23-9-10-23/h2-8,14,18,20,23,29H,9-13,15-17H2,1H3,(H,32,33,37)/b29-26-
InChIKeyRLTONOSDKNOXQS-WCTVFOPTSA-N
XLogP4.38
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 44625361) is N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is [H]/N=C(/c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1)N1CCC(CCn2ccnc2C)CC1.
What is the InChIKey of N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is RLTONOSDKNOXQS-WCTVFOPTSA-N. The full InChI is InChI=1S/C28H32N8O/c1-19-30-14-18-34(19)15-11-20-12-16-35(17-13-20)26(29)22-7-5-21(6-8-22)24-3-2-4-25-31-28(33-36(24)25)32-27(37)23-9-10-23/h2-8,14,18,20,23,29H,9-13,15-17H2,1H3,(H,32,33,37)/b29-26-.
What are the key properties of N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 496.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboximidoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 44625361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).