[6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone

C33H36F2N10O3 — CID 158191887

IUPAC[6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCOc1c(Nc2cc(Cc3ccc(C(=O)N4CCCC4)c(C)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C33H36F2N10O3/c1-19-22(33(46)44-14-5-6-15-44)13-12-20(36-19)17-21-18-25(38-24-10-8-9-23(28(24)47-3)30-40-42-43(2)41-30)27-31(37-21)45(32(39-27)29(34)35)26-11-4-7-16-48-26/h8-10,12-13,18,26,29H,4-7,11,14-17H2,1-3H3,(H,37,38)
InChIKeyFJCQHIHFWMXEAZ-UHFFFAOYSA-N
MW658.71 g/mol
LogP5.54
Rot. Bonds9

About [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone

[6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 158191887) has the molecular formula C33H36F2N10O3 and a molecular weight of 658.71 g/mol. Its IUPAC name is [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID158191887
Molecular FormulaC33H36F2N10O3
Molecular Weight658.71 g/mol
Exact Mass658.29
IUPAC Name[6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCOc1c(Nc2cc(Cc3ccc(C(=O)N4CCCC4)c(C)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C33H36F2N10O3/c1-19-22(33(46)44-14-5-6-15-44)13-12-20(36-19)17-21-18-25(38-24-10-8-9-23(28(24)47-3)30-40-42-43(2)41-30)27-31(37-21)45(32(39-27)29(34)35)26-11-4-7-16-48-26/h8-10,12-13,18,26,29H,4-7,11,14-17H2,1-3H3,(H,37,38)
InChIKeyFJCQHIHFWMXEAZ-UHFFFAOYSA-N
XLogP5.54
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 158191887) is [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone is COc1c(Nc2cc(Cc3ccc(C(=O)N4CCCC4)c(C)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1.
What is the InChIKey of [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is FJCQHIHFWMXEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N10O3/c1-19-22(33(46)44-14-5-6-15-44)13-12-20(36-19)17-21-18-25(38-24-10-8-9-23(28(24)47-3)30-40-42-43(2)41-30)27-31(37-21)45(32(39-27)29(34)35)26-11-4-7-16-48-26/h8-10,12-13,18,26,29H,4-7,11,14-17H2,1-3H3,(H,37,38).
What are the key properties of [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 658.71 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]methyl]-2-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 158191887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).