2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid

C34H36F3N7O4 — CID 164900571

IUPAC2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(C5CC5C(=O)O)cn4)[nH]c23)CCCC1
InChIInChI=1S/C34H36F3N7O4/c1-44(16-33(17-48-2)9-3-4-10-33)26-13-25(20-11-23(34(35,36)37)27(39-15-20)18-5-6-18)40-29-28(26)41-32(42-29)43-30(45)24-8-7-19(14-38-24)21-12-22(21)31(46)47/h7-8,11,13-15,18,21-22H,3-6,9-10,12,16-17H2,1-2H3,(H,46,47)(H2,40,41,42,43,45)
InChIKeyZIFBLNNIMODBHH-UHFFFAOYSA-N
MW663.70 g/mol
LogP6.39
Rot. Bonds11

About 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid

2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 164900571) has the molecular formula C34H36F3N7O4 and a molecular weight of 663.70 g/mol. Its IUPAC name is 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID164900571
Molecular FormulaC34H36F3N7O4
Molecular Weight663.70 g/mol
Exact Mass663.28
IUPAC Name2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(C5CC5C(=O)O)cn4)[nH]c23)CCCC1
InChIInChI=1S/C34H36F3N7O4/c1-44(16-33(17-48-2)9-3-4-10-33)26-13-25(20-11-23(34(35,36)37)27(39-15-20)18-5-6-18)40-29-28(26)41-32(42-29)43-30(45)24-8-7-19(14-38-24)21-12-22(21)31(46)47/h7-8,11,13-15,18,21-22H,3-6,9-10,12,16-17H2,1-2H3,(H,46,47)(H2,40,41,42,43,45)
InChIKeyZIFBLNNIMODBHH-UHFFFAOYSA-N
XLogP6.39
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid (CID 164900571) is 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(C5CC5C(=O)O)cn4)[nH]c23)CCCC1.
What is the InChIKey of 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZIFBLNNIMODBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O4/c1-44(16-33(17-48-2)9-3-4-10-33)26-13-25(20-11-23(34(35,36)37)27(39-15-20)18-5-6-18)40-29-28(26)41-32(42-29)43-30(45)24-8-7-19(14-38-24)21-12-22(21)31(46)47/h7-8,11,13-15,18,21-22H,3-6,9-10,12,16-17H2,1-2H3,(H,46,47)(H2,40,41,42,43,45).
What are the key properties of 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid?
2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 663.70 g/mol, XLogP of 6.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164900571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).