6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile

C30H32F2N12O3 — CID 134455590

IUPAC6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3cnc(C(C)(C)OC)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C30H32F2N12O3/c1-30(2,46-5)25-19(14-33)36-21(15-34-25)37-20-13-18(35-17-10-8-9-16(24(17)45-4)27-40-42-43(3)41-27)23-28(38-20)44(29(39-23)26(31)32)22-11-6-7-12-47-22/h8-10,13,15,22,26H,6-7,11-12H2,1-5H3,(H2,35,36,37,38)
InChIKeyYVPXETSPMUWRQC-UHFFFAOYSA-N
MW646.66 g/mol
LogP5.30
Rot. Bonds10

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile (PubChem CID 134455590) has the molecular formula C30H32F2N12O3 and a molecular weight of 646.66 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]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile
PubChem CID134455590
Molecular FormulaC30H32F2N12O3
Molecular Weight646.66 g/mol
Exact Mass646.27
IUPAC Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3cnc(C(C)(C)OC)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C30H32F2N12O3/c1-30(2,46-5)25-19(14-33)36-21(15-34-25)37-20-13-18(35-17-10-8-9-16(24(17)45-4)27-40-42-43(3)41-27)23-28(38-20)44(29(39-23)26(31)32)22-11-6-7-12-47-22/h8-10,13,15,22,26H,6-7,11-12H2,1-5H3,(H2,35,36,37,38)
InChIKeyYVPXETSPMUWRQC-UHFFFAOYSA-N
XLogP5.30
TPSA175.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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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]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile?
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]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile (CID 134455590) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile.
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]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile?
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]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile is COc1c(Nc2cc(Nc3cnc(C(C)(C)OC)c(C#N)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]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile?
The InChIKey is YVPXETSPMUWRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N12O3/c1-30(2,46-5)25-19(14-33)36-21(15-34-25)37-20-13-18(35-17-10-8-9-16(24(17)45-4)27-40-42-43(3)41-27)23-28(38-20)44(29(39-23)26(31)32)22-11-6-7-12-47-22/h8-10,13,15,22,26H,6-7,11-12H2,1-5H3,(H2,35,36,37,38).
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]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile?
6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile has a molecular weight of 646.66 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 15 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]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 134455590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).