(Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide

C29H36FIN6O2 — CID 167066097

IUPAC(Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide
SMILESC/C=C(\N=C(/C)c1ccnc(C)c1)C(=O)Nc1cn2cc(CCC(C)(C)O)nc2cc1N1CCC(F)(I)CC1
InChIInChI=1S/C29H36FIN6O2/c1-6-23(33-20(3)21-8-12-32-19(2)15-21)27(38)35-24-18-37-17-22(7-9-28(4,5)39)34-26(37)16-25(24)36-13-10-29(30,31)11-14-36/h6,8,12,15-18,39H,7,9-11,13-14H2,1-5H3,(H,35,38)/b23-6-,33-20+
InChIKeyRIPXIEOKQZIFFH-GLIJXGBMSA-N
MW646.55 g/mol
LogP5.79
Rot. Bonds8

About (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide

(Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide (PubChem CID 167066097) has the molecular formula C29H36FIN6O2 and a molecular weight of 646.55 g/mol. Its IUPAC name is (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide
PubChem CID167066097
Molecular FormulaC29H36FIN6O2
Molecular Weight646.55 g/mol
Exact Mass646.19
IUPAC Name(Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide
SMILESC/C=C(\N=C(/C)c1ccnc(C)c1)C(=O)Nc1cn2cc(CCC(C)(C)O)nc2cc1N1CCC(F)(I)CC1
InChIInChI=1S/C29H36FIN6O2/c1-6-23(33-20(3)21-8-12-32-19(2)15-21)27(38)35-24-18-37-17-22(7-9-28(4,5)39)34-26(37)16-25(24)36-13-10-29(30,31)11-14-36/h6,8,12,15-18,39H,7,9-11,13-14H2,1-5H3,(H,35,38)/b23-6-,33-20+
InChIKeyRIPXIEOKQZIFFH-GLIJXGBMSA-N
XLogP5.79
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.55
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide?
The IUPAC name of (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide (CID 167066097) is (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide.
What is the SMILES notation for (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide?
The canonical SMILES for (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide is C/C=C(\N=C(/C)c1ccnc(C)c1)C(=O)Nc1cn2cc(CCC(C)(C)O)nc2cc1N1CCC(F)(I)CC1.
What is the InChIKey of (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide?
The InChIKey is RIPXIEOKQZIFFH-GLIJXGBMSA-N. The full InChI is InChI=1S/C29H36FIN6O2/c1-6-23(33-20(3)21-8-12-32-19(2)15-21)27(38)35-24-18-37-17-22(7-9-28(4,5)39)34-26(37)16-25(24)36-13-10-29(30,31)11-14-36/h6,8,12,15-18,39H,7,9-11,13-14H2,1-5H3,(H,35,38)/b23-6-,33-20+.
What are the key properties of (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide?
(Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide has a molecular weight of 646.55 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[7-(4-fluoro-4-iodopiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-[1-(2-methyl-4-pyridinyl)ethylideneamino]but-2-enamide is sourced from PubChem (CID 167066097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).