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]acetic acid

C32H34F3N7O4 — CID 164900697

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]acetic 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]acetic acid (PubChem CID 164900697) has the molecular formula C32H34F3N7O4 and a molecular weight of 637.66 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]acetic acid.

Molecular Properties

• Compound Name: 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]acetic acid
• PubChem CID: 164900697
• Molecular Formula: C32H34F3N7O4
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.26
• IUPAC Name: 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]acetic acid
• SMILES: COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CC(=O)O)cn4)[nH]c23)CCCC1
• InChI: InChI=1S/C32H34F3N7O4/c1-42(16-31(17-46-2)9-3-4-10-31)24-13-23(20-12-21(32(33,34)35)26(37-15-20)19-6-7-19)38-28-27(24)39-30(40-28)41-29(45)22-8-5-18(14-36-22)11-25(43)44/h5,8,12-15,19H,3-4,6-7,9-11,16-17H2,1-2H3,(H,43,44)(H2,38,39,40,41,45)
• InChIKey: BMADTIORASYTMC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]acetic 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]acetic acid (CID 164900697) 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]acetic 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]acetic 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]acetic acid is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CC(=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]acetic acid?

The InChIKey is BMADTIORASYTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O4/c1-42(16-31(17-46-2)9-3-4-10-31)24-13-23(20-12-21(32(33,34)35)26(37-15-20)19-6-7-19)38-28-27(24)39-30(40-28)41-29(45)22-8-5-18(14-36-22)11-25(43)44/h5,8,12-15,19H,3-4,6-7,9-11,16-17H2,1-2H3,(H,43,44)(H2,38,39,40,41,45).

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]acetic 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]acetic acid has a molecular weight of 637.66 g/mol, XLogP of 5.83, 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]acetic acid is sourced from PubChem (CID 164900697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).