N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide

C24H37ClF2N4O4 — CID 146806166

IUPACN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CN4CC(F)CCC4N3)(CC1)CC2O
InChIInChI=1S/C24H37ClF2N4O4/c25-16-3-2-15(9-17(16)27)35-13-21(33)29-24-7-5-23(6-8-24,10-19(24)32)30-22(34)18-12-31-11-14(26)1-4-20(31)28-18/h14-20,28,32H,1-13H2,(H,29,33)(H,30,34)
InChIKeyXXTPSHYTHIFEQQ-UHFFFAOYSA-N
MW519.03 g/mol
LogP1.28
Rot. Bonds6

About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 146806166) has the molecular formula C24H37ClF2N4O4 and a molecular weight of 519.03 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID146806166
Molecular FormulaC24H37ClF2N4O4
Molecular Weight519.03 g/mol
Exact Mass518.25
IUPAC NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CN4CC(F)CCC4N3)(CC1)CC2O
InChIInChI=1S/C24H37ClF2N4O4/c25-16-3-2-15(9-17(16)27)35-13-21(33)29-24-7-5-23(6-8-24,10-19(24)32)30-22(34)18-12-31-11-14(26)1-4-20(31)28-18/h14-20,28,32H,1-13H2,(H,29,33)(H,30,34)
InChIKeyXXTPSHYTHIFEQQ-UHFFFAOYSA-N
XLogP1.28
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide (CID 146806166) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CN4CC(F)CCC4N3)(CC1)CC2O.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is XXTPSHYTHIFEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClF2N4O4/c25-16-3-2-15(9-17(16)27)35-13-21(33)29-24-7-5-23(6-8-24,10-19(24)32)30-22(34)18-12-31-11-14(26)1-4-20(31)28-18/h14-20,28,32H,1-13H2,(H,29,33)(H,30,34).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 519.03 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 146806166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).