N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide

C34H30ClF3N6O5 — CID 170406912

IUPACN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nc(C4CC4)cn3c2)c2cccc(F)n2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C34H30ClF3N6O5/c1-3-49-31-18(11-29(39)45)10-27(43-30(31)20-12-21(35)23(37)13-22(20)36)34(47,26-5-4-6-28(38)42-26)16-40-33(46)19-9-25(48-2)32-41-24(17-7-8-17)15-44(32)14-19/h4-6,9-10,12-15,17,47H,3,7-8,11,16H2,1-2H3,(H2,39,45)(H,40,46)/t34-/m1/s1
InChIKeyOCYNKWZJPJASTF-UUWRZZSWSA-N
MW695.10 g/mol
LogP4.84
Rot. Bonds12

About N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 170406912) has the molecular formula C34H30ClF3N6O5 and a molecular weight of 695.10 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide
PubChem CID170406912
Molecular FormulaC34H30ClF3N6O5
Molecular Weight695.10 g/mol
Exact Mass694.19
IUPAC NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nc(C4CC4)cn3c2)c2cccc(F)n2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C34H30ClF3N6O5/c1-3-49-31-18(11-29(39)45)10-27(43-30(31)20-12-21(35)23(37)13-22(20)36)34(47,26-5-4-6-28(38)42-26)16-40-33(46)19-9-25(48-2)32-41-24(17-7-8-17)15-44(32)14-19/h4-6,9-10,12-15,17,47H,3,7-8,11,16H2,1-2H3,(H2,39,45)(H,40,46)/t34-/m1/s1
InChIKeyOCYNKWZJPJASTF-UUWRZZSWSA-N
XLogP4.84
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.10
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide (CID 170406912) is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nc(C4CC4)cn3c2)c2cccc(F)n2)nc1-c1cc(Cl)c(F)cc1F.
What is the InChIKey of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is OCYNKWZJPJASTF-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H30ClF3N6O5/c1-3-49-31-18(11-29(39)45)10-27(43-30(31)20-12-21(35)23(37)13-22(20)36)34(47,26-5-4-6-28(38)42-26)16-40-33(46)19-9-25(48-2)32-41-24(17-7-8-17)15-44(32)14-19/h4-6,9-10,12-15,17,47H,3,7-8,11,16H2,1-2H3,(H2,39,45)(H,40,46)/t34-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide?
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 695.10 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)-2-hydroxyethyl]-2-cyclopropyl-8-methoxyimidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 170406912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).