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-carboxylic acid

C30H31F3N8O4 — CID 164900525

IUPAC5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4cnc(C(=O)O)cn4)[nH]c23)CCCC1
InChIInChI=1S/C30H31F3N8O4/c1-41(14-29(15-45-2)7-3-4-8-29)22-10-19(17-9-18(30(31,32)33)23(36-11-17)16-5-6-16)37-25-24(22)38-28(39-25)40-26(42)20-12-35-21(13-34-20)27(43)44/h9-13,16H,3-8,14-15H2,1-2H3,(H,43,44)(H2,37,38,39,40,42)
InChIKeyXFSNVHNLMHIKSW-UHFFFAOYSA-N
MW624.62 g/mol
LogP5.30
Rot. Bonds10

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 164900525) has the molecular formula C30H31F3N8O4 and a molecular weight of 624.62 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID164900525
Molecular FormulaC30H31F3N8O4
Molecular Weight624.62 g/mol
Exact Mass624.24
IUPAC Name5-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4cnc(C(=O)O)cn4)[nH]c23)CCCC1
InChIInChI=1S/C30H31F3N8O4/c1-41(14-29(15-45-2)7-3-4-8-29)22-10-19(17-9-18(30(31,32)33)23(36-11-17)16-5-6-16)37-25-24(22)38-28(39-25)40-26(42)20-12-35-21(13-34-20)27(43)44/h9-13,16H,3-8,14-15H2,1-2H3,(H,43,44)(H2,37,38,39,40,42)
InChIKeyXFSNVHNLMHIKSW-UHFFFAOYSA-N
XLogP5.30
TPSA159.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 164900525) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4cnc(C(=O)O)cn4)[nH]c23)CCCC1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is XFSNVHNLMHIKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O4/c1-41(14-29(15-45-2)7-3-4-8-29)22-10-19(17-9-18(30(31,32)33)23(36-11-17)16-5-6-16)37-25-24(22)38-28(39-25)40-26(42)20-12-35-21(13-34-20)27(43)44/h9-13,16H,3-8,14-15H2,1-2H3,(H,43,44)(H2,37,38,39,40,42).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 624.62 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 164900525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).