methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate

C34H39F3N8O4 — CID 164900529

IUPACmethyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4cn5c(n4)CC(C(=O)OC)CC5)[nH]c23)CCCC1
InChIInChI=1S/C34H39F3N8O4/c1-44(17-33(18-48-2)9-4-5-10-33)25-14-23(21-12-22(34(35,36)37)27(38-15-21)19-6-7-19)40-29-28(25)41-32(42-29)43-30(46)24-16-45-11-8-20(31(47)49-3)13-26(45)39-24/h12,14-16,19-20H,4-11,13,17-18H2,1-3H3,(H2,40,41,42,43,46)
InChIKeyCTALMFNYWGHTAR-UHFFFAOYSA-N
MW680.73 g/mol
LogP5.74
Rot. Bonds10

About methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate

methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 164900529) has the molecular formula C34H39F3N8O4 and a molecular weight of 680.73 g/mol. Its IUPAC name is methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate
PubChem CID164900529
Molecular FormulaC34H39F3N8O4
Molecular Weight680.73 g/mol
Exact Mass680.30
IUPAC Namemethyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4cn5c(n4)CC(C(=O)OC)CC5)[nH]c23)CCCC1
InChIInChI=1S/C34H39F3N8O4/c1-44(17-33(18-48-2)9-4-5-10-33)25-14-23(21-12-22(34(35,36)37)27(38-15-21)19-6-7-19)40-29-28(25)41-32(42-29)43-30(46)24-16-45-11-8-20(31(47)49-3)13-26(45)39-24/h12,14-16,19-20H,4-11,13,17-18H2,1-3H3,(H2,40,41,42,43,46)
InChIKeyCTALMFNYWGHTAR-UHFFFAOYSA-N
XLogP5.74
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate (CID 164900529) is methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4cn5c(n4)CC(C(=O)OC)CC5)[nH]c23)CCCC1.
What is the InChIKey of methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is CTALMFNYWGHTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8O4/c1-44(17-33(18-48-2)9-4-5-10-33)25-14-23(21-12-22(34(35,36)37)27(38-15-21)19-6-7-19)40-29-28(25)41-32(42-29)43-30(46)24-16-45-11-8-20(31(47)49-3)13-26(45)39-24/h12,14-16,19-20H,4-11,13,17-18H2,1-3H3,(H2,40,41,42,43,46).
What are the key properties of methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate?
methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 680.73 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 164900529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).