N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide

C25H18ClFN11O3+ — CID 155883684

IUPACN-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C1N=NC=[N+](c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)C1=O
InChIInChI=1S/C25H17ClFN11O3/c26-16-3-4-35-11-29-17(21(35)20(16)27)6-28-23(39)18-10-37(34-32-18)9-15-8-36-7-14(13-1-2-13)5-19(22(36)31-15)38-12-30-33-24(40)25(38)41/h3-5,7-8,10-13H,1-2,6,9H2/p+1
InChIKeyJZWRHAMGAROSGI-UHFFFAOYSA-O
MW574.94 g/mol
LogP2.41
Rot. Bonds7

About N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide

N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 155883684) has the molecular formula C25H18ClFN11O3+ and a molecular weight of 574.94 g/mol. Its IUPAC name is N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide
PubChem CID155883684
Molecular FormulaC25H18ClFN11O3+
Molecular Weight574.94 g/mol
Exact Mass574.13
IUPAC NameN-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C1N=NC=[N+](c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)C1=O
InChIInChI=1S/C25H17ClFN11O3/c26-16-3-4-35-11-29-17(21(35)20(16)27)6-28-23(39)18-10-37(34-32-18)9-15-8-36-7-14(13-1-2-13)5-19(22(36)31-15)38-12-30-33-24(40)25(38)41/h3-5,7-8,10-13H,1-2,6,9H2/p+1
InChIKeyJZWRHAMGAROSGI-UHFFFAOYSA-O
XLogP2.41
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.94
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide (CID 155883684) is N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide is O=C1N=NC=[N+](c2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)C1=O.
What is the InChIKey of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is JZWRHAMGAROSGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H17ClFN11O3/c26-16-3-4-35-11-29-17(21(35)20(16)27)6-28-23(39)18-10-37(34-32-18)9-15-8-36-7-14(13-1-2-13)5-19(22(36)31-15)38-12-30-33-24(40)25(38)41/h3-5,7-8,10-13H,1-2,6,9H2/p+1.
What are the key properties of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide?
N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 574.94 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(5,6-dioxo-1,2,4-triazin-4-ium-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 155883684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).