N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide

C27H26ClFN8O4 — CID 139487524

IUPACN-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3cc(C4CC4)cc(C(O)C4(CO)COC4)c3n2)nn1
InChIInChI=1S/C27H26ClFN8O4/c28-19-3-4-35-14-31-20(23(35)22(19)29)6-30-26(40)21-10-37(34-33-21)9-17-8-36-7-16(15-1-2-15)5-18(25(36)32-17)24(39)27(11-38)12-41-13-27/h3-5,7-8,10,14-15,24,38-39H,1-2,6,9,11-13H2,(H,30,40)
InChIKeyXPNJNFZYPYATBN-UHFFFAOYSA-N
MW581.01 g/mol
LogP2.26
Rot. Bonds9

About N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]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-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 139487524) has the molecular formula C27H26ClFN8O4 and a molecular weight of 581.01 g/mol. Its IUPAC name is N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]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-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide
PubChem CID139487524
Molecular FormulaC27H26ClFN8O4
Molecular Weight581.01 g/mol
Exact Mass580.17
IUPAC NameN-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3cc(C4CC4)cc(C(O)C4(CO)COC4)c3n2)nn1
InChIInChI=1S/C27H26ClFN8O4/c28-19-3-4-35-14-31-20(23(35)22(19)29)6-30-26(40)21-10-37(34-33-21)9-17-8-36-7-16(15-1-2-15)5-18(25(36)32-17)24(39)27(11-38)12-41-13-27/h3-5,7-8,10,14-15,24,38-39H,1-2,6,9,11-13H2,(H,30,40)
InChIKeyXPNJNFZYPYATBN-UHFFFAOYSA-N
XLogP2.26
TPSA144.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.01
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide with MolForge

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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-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]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-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide (CID 139487524) is N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]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-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]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-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide is O=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3cc(C4CC4)cc(C(O)C4(CO)COC4)c3n2)nn1.
What is the InChIKey of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is XPNJNFZYPYATBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN8O4/c28-19-3-4-35-14-31-20(23(35)22(19)29)6-30-26(40)21-10-37(34-33-21)9-17-8-36-7-16(15-1-2-15)5-18(25(36)32-17)24(39)27(11-38)12-41-13-27/h3-5,7-8,10,14-15,24,38-39H,1-2,6,9,11-13H2,(H,30,40).
What are the key properties of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]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-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 581.01 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 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-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 139487524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).