sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate

C36H43F3N9NaO3 — CID 169275452

IUPACsodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate
SMILESCCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCN(CC(=O)[O-])C[C@H]5C)cn4)[nH]c23)CCCC1.[Na+]
InChIInChI=1S/C36H44F3N9O3.Na/c1-4-51-21-35(9-5-6-10-35)20-46(3)28-14-26(24-13-25(36(37,38)39)31(42-15-24)23-7-8-23)43-34-32(28)44-33(45-34)27-16-41-29(17-40-27)48-12-11-47(18-22(48)2)19-30(49)50;/h13-17,22-23H,4-12,18-21H2,1-3H3,(H,49,50)(H,43,44,45);/q;+1/p-1/t22-;/m1./s1
InChIKeyRBEKVEGGNQLCCR-VZYDHVRKSA-M
MW729.78 g/mol
LogP1.67
Rot. Bonds12

About sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate

sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate (PubChem CID 169275452) has the molecular formula C36H43F3N9NaO3 and a molecular weight of 729.78 g/mol. Its IUPAC name is sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate
PubChem CID169275452
Molecular FormulaC36H43F3N9NaO3
Molecular Weight729.78 g/mol
Exact Mass729.33
IUPAC Namesodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate
SMILESCCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCN(CC(=O)[O-])C[C@H]5C)cn4)[nH]c23)CCCC1.[Na+]
InChIInChI=1S/C36H44F3N9O3.Na/c1-4-51-21-35(9-5-6-10-35)20-46(3)28-14-26(24-13-25(36(37,38)39)31(42-15-24)23-7-8-23)43-34-32(28)44-33(45-34)27-16-41-29(17-40-27)48-12-11-47(18-22(48)2)19-30(49)50;/h13-17,22-23H,4-12,18-21H2,1-3H3,(H,49,50)(H,43,44,45);/q;+1/p-1/t22-;/m1./s1
InChIKeyRBEKVEGGNQLCCR-VZYDHVRKSA-M
XLogP1.67
TPSA139.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.78
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?
The IUPAC name of sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate (CID 169275452) is sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate.
What is the SMILES notation for sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?
The canonical SMILES for sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate is CCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCN(CC(=O)[O-])C[C@H]5C)cn4)[nH]c23)CCCC1.[Na+].
What is the InChIKey of sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?
The InChIKey is RBEKVEGGNQLCCR-VZYDHVRKSA-M. The full InChI is InChI=1S/C36H44F3N9O3.Na/c1-4-51-21-35(9-5-6-10-35)20-46(3)28-14-26(24-13-25(36(37,38)39)31(42-15-24)23-7-8-23)43-34-32(28)44-33(45-34)27-16-41-29(17-40-27)48-12-11-47(18-22(48)2)19-30(49)50;/h13-17,22-23H,4-12,18-21H2,1-3H3,(H,49,50)(H,43,44,45);/q;+1/p-1/t22-;/m1./s1.
What are the key properties of sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?
sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate has a molecular weight of 729.78 g/mol, XLogP of 1.67, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate is sourced from PubChem (CID 169275452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).