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

C32H35F3N8O4 — CID 164900677

IUPACethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(C(=O)Nc2nc3nc(-c4cnc(C5CC5)c(C(F)(F)F)c4)cc(N(C)CC4(COC)CCCC4)c3[nH]2)cn1
InChIInChI=1S/C32H35F3N8O4/c1-4-47-29(45)23-15-36-22(14-37-23)28(44)42-30-40-26-24(43(2)16-31(17-46-3)9-5-6-10-31)12-21(39-27(26)41-30)19-11-20(32(33,34)35)25(38-13-19)18-7-8-18/h11-15,18H,4-10,16-17H2,1-3H3,(H2,39,40,41,42,44)
InChIKeyYTYPNXOADKYFCJ-UHFFFAOYSA-N
MW652.68 g/mol
LogP5.78
Rot. Bonds11

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

ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate (PubChem CID 164900677) has the molecular formula C32H35F3N8O4 and a molecular weight of 652.68 g/mol. Its IUPAC name is ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate
PubChem CID164900677
Molecular FormulaC32H35F3N8O4
Molecular Weight652.68 g/mol
Exact Mass652.27
IUPAC Nameethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(C(=O)Nc2nc3nc(-c4cnc(C5CC5)c(C(F)(F)F)c4)cc(N(C)CC4(COC)CCCC4)c3[nH]2)cn1
InChIInChI=1S/C32H35F3N8O4/c1-4-47-29(45)23-15-36-22(14-37-23)28(44)42-30-40-26-24(43(2)16-31(17-46-3)9-5-6-10-31)12-21(39-27(26)41-30)19-11-20(32(33,34)35)25(38-13-19)18-7-8-18/h11-15,18H,4-10,16-17H2,1-3H3,(H2,39,40,41,42,44)
InChIKeyYTYPNXOADKYFCJ-UHFFFAOYSA-N
XLogP5.78
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate (CID 164900677) is ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate is CCOC(=O)c1cnc(C(=O)Nc2nc3nc(-c4cnc(C5CC5)c(C(F)(F)F)c4)cc(N(C)CC4(COC)CCCC4)c3[nH]2)cn1.
What is the InChIKey of ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate?
The InChIKey is YTYPNXOADKYFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O4/c1-4-47-29(45)23-15-36-22(14-37-23)28(44)42-30-40-26-24(43(2)16-31(17-46-3)9-5-6-10-31)12-21(39-27(26)41-30)19-11-20(32(33,34)35)25(38-13-19)18-7-8-18/h11-15,18H,4-10,16-17H2,1-3H3,(H2,39,40,41,42,44).
What are the key properties of ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate?
ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate has a molecular weight of 652.68 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylate is sourced from PubChem (CID 164900677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).