tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate

C27H31FN4O3 — CID 154965161

IUPACtert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate
SMILESCc1ccn2c(C[C@H]3CN(CC(=O)OC(C)(C)C)CCO3)c(-c3c(C)cc(C#N)cc3F)nc2c1
InChIInChI=1S/C27H31FN4O3/c1-17-6-7-32-22(13-20-15-31(8-9-34-20)16-24(33)35-27(3,4)5)26(30-23(32)10-17)25-18(2)11-19(14-29)12-21(25)28/h6-7,10-12,20H,8-9,13,15-16H2,1-5H3/t20-/m0/s1
InChIKeyKIIUJBWTWUJXFR-FQEVSTJZSA-N
MW478.57 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate

tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate (PubChem CID 154965161) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate
PubChem CID154965161
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Nametert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate
SMILESCc1ccn2c(C[C@H]3CN(CC(=O)OC(C)(C)C)CCO3)c(-c3c(C)cc(C#N)cc3F)nc2c1
InChIInChI=1S/C27H31FN4O3/c1-17-6-7-32-22(13-20-15-31(8-9-34-20)16-24(33)35-27(3,4)5)26(30-23(32)10-17)25-18(2)11-19(14-29)12-21(25)28/h6-7,10-12,20H,8-9,13,15-16H2,1-5H3/t20-/m0/s1
InChIKeyKIIUJBWTWUJXFR-FQEVSTJZSA-N
XLogP4.21
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate (CID 154965161) is tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate is Cc1ccn2c(C[C@H]3CN(CC(=O)OC(C)(C)C)CCO3)c(-c3c(C)cc(C#N)cc3F)nc2c1.
What is the InChIKey of tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate?
The InChIKey is KIIUJBWTWUJXFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-17-6-7-32-22(13-20-15-31(8-9-34-20)16-24(33)35-27(3,4)5)26(30-23(32)10-17)25-18(2)11-19(14-29)12-21(25)28/h6-7,10-12,20H,8-9,13,15-16H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate?
tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate has a molecular weight of 478.57 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-yl]acetate is sourced from PubChem (CID 154965161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).