sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol

C33H38F4N5NaO3 — CID 162622672

IUPACsodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol
SMILESCO.COCC1(CN(C)c2cc(-c3cc(F)cc(C(F)(F)F)c3)nc3nc(-c4ccc(OC5CC[N-]CC5)cc4)[nH]c23)CCC1.[Na+]
InChIInChI=1S/C32H34F4N5O2.CH4O.Na/c1-41(18-31(19-42-2)10-3-11-31)27-17-26(21-14-22(32(34,35)36)16-23(33)15-21)38-30-28(27)39-29(40-30)20-4-6-24(7-5-20)43-25-8-12-37-13-9-25;1-2;/h4-7,14-17,25H,3,8-13,18-19H2,1-2H3,(H,38,39,40);2H,1H3;/q-1;;+1
InChIKeyRCKRCIJMRPHLLM-UHFFFAOYSA-N
MW651.68 g/mol
LogP4.23
Rot. Bonds9

About sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol

sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol (PubChem CID 162622672) has the molecular formula C33H38F4N5NaO3 and a molecular weight of 651.68 g/mol. Its IUPAC name is sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol.

Molecular Properties

Compound Namesodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol
PubChem CID162622672
Molecular FormulaC33H38F4N5NaO3
Molecular Weight651.68 g/mol
Exact Mass651.28
IUPAC Namesodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol
SMILESCO.COCC1(CN(C)c2cc(-c3cc(F)cc(C(F)(F)F)c3)nc3nc(-c4ccc(OC5CC[N-]CC5)cc4)[nH]c23)CCC1.[Na+]
InChIInChI=1S/C32H34F4N5O2.CH4O.Na/c1-41(18-31(19-42-2)10-3-11-31)27-17-26(21-14-22(32(34,35)36)16-23(33)15-21)38-30-28(27)39-29(40-30)20-4-6-24(7-5-20)43-25-8-12-37-13-9-25;1-2;/h4-7,14-17,25H,3,8-13,18-19H2,1-2H3,(H,38,39,40);2H,1H3;/q-1;;+1
InChIKeyRCKRCIJMRPHLLM-UHFFFAOYSA-N
XLogP4.23
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol?
The IUPAC name of sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol (CID 162622672) is sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol.
What is the SMILES notation for sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol?
The canonical SMILES for sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol is CO.COCC1(CN(C)c2cc(-c3cc(F)cc(C(F)(F)F)c3)nc3nc(-c4ccc(OC5CC[N-]CC5)cc4)[nH]c23)CCC1.[Na+].
What is the InChIKey of sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol?
The InChIKey is RCKRCIJMRPHLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N5O2.CH4O.Na/c1-41(18-31(19-42-2)10-3-11-31)27-17-26(21-14-22(32(34,35)36)16-23(33)15-21)38-30-28(27)39-29(40-30)20-4-6-24(7-5-20)43-25-8-12-37-13-9-25;1-2;/h4-7,14-17,25H,3,8-13,18-19H2,1-2H3,(H,38,39,40);2H,1H3;/q-1;;+1.
What are the key properties of sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol?
sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol has a molecular weight of 651.68 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]-N-methyl-2-(4-piperidin-1-id-4-yloxyphenyl)-1H-imidazo[4,5-b]pyridin-7-amine;methanol is sourced from PubChem (CID 162622672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).