2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid

C35H44F3N9O4 — CID 153362165

IUPAC2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid
SMILESCCOc1cc(-c2cc(N(C)CC3(COC)CCCCC3)c3[nH]c(-c4cnc(N5CCN(CC(=O)O)C[C@H]5C)cn4)nc3n2)cc(C(F)(F)F)n1
InChIInChI=1S/C35H44F3N9O4/c1-5-51-29-14-23(13-27(42-29)35(36,37)38)24-15-26(45(3)20-34(21-50-4)9-7-6-8-10-34)31-33(41-24)44-32(43-31)25-16-40-28(17-39-25)47-12-11-46(18-22(47)2)19-30(48)49/h13-17,22H,5-12,18-21H2,1-4H3,(H,48,49)(H,41,43,44)/t22-/m1/s1
InChIKeyVNODJGWUGBMQLU-JOCHJYFZSA-N
MW711.79 g/mol
LogP5.52
Rot. Bonds12

About 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid

2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid (PubChem CID 153362165) has the molecular formula C35H44F3N9O4 and a molecular weight of 711.79 g/mol. Its IUPAC name is 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid
PubChem CID153362165
Molecular FormulaC35H44F3N9O4
Molecular Weight711.79 g/mol
Exact Mass711.35
IUPAC Name2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid
SMILESCCOc1cc(-c2cc(N(C)CC3(COC)CCCCC3)c3[nH]c(-c4cnc(N5CCN(CC(=O)O)C[C@H]5C)cn4)nc3n2)cc(C(F)(F)F)n1
InChIInChI=1S/C35H44F3N9O4/c1-5-51-29-14-23(13-27(42-29)35(36,37)38)24-15-26(45(3)20-34(21-50-4)9-7-6-8-10-34)31-33(41-24)44-32(43-31)25-16-40-28(17-39-25)47-12-11-46(18-22(47)2)19-30(48)49/h13-17,22H,5-12,18-21H2,1-4H3,(H,48,49)(H,41,43,44)/t22-/m1/s1
InChIKeyVNODJGWUGBMQLU-JOCHJYFZSA-N
XLogP5.52
TPSA145.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.79
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid (CID 153362165) is 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid is CCOc1cc(-c2cc(N(C)CC3(COC)CCCCC3)c3[nH]c(-c4cnc(N5CCN(CC(=O)O)C[C@H]5C)cn4)nc3n2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?
The InChIKey is VNODJGWUGBMQLU-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H44F3N9O4/c1-5-51-29-14-23(13-27(42-29)35(36,37)38)24-15-26(45(3)20-34(21-50-4)9-7-6-8-10-34)31-33(41-24)44-32(43-31)25-16-40-28(17-39-25)47-12-11-46(18-22(47)2)19-30(48)49/h13-17,22H,5-12,18-21H2,1-4H3,(H,48,49)(H,41,43,44)/t22-/m1/s1.
What are the key properties of 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?
2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid has a molecular weight of 711.79 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[5-[5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 153362165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).