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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile

C31H33F2N13O3 — CID 134455592

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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3cnc(N4CC[C@@H](OC)C4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C31H33F2N13O3/c1-44-42-28(41-43-44)18-7-6-8-19(26(18)48-3)36-20-13-22(38-23-15-35-29(21(14-34)37-23)45-11-10-17(16-45)47-2)39-30-25(20)40-31(27(32)33)46(30)24-9-4-5-12-49-24/h6-8,13,15,17,24,27H,4-5,9-12,16H2,1-3H3,(H2,36,37,38,39)/t17-,24?/m1/s1
InChIKeySDPNBJFOAMBVFG-BPNWFJGMSA-N
MW673.69 g/mol
LogP4.64
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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 134455592) has the molecular formula C31H33F2N13O3 and a molecular weight of 673.69 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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile
PubChem CID134455592
Molecular FormulaC31H33F2N13O3
Molecular Weight673.69 g/mol
Exact Mass673.28
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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3cnc(N4CC[C@@H](OC)C4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C31H33F2N13O3/c1-44-42-28(41-43-44)18-7-6-8-19(26(18)48-3)36-20-13-22(38-23-15-35-29(21(14-34)37-23)45-11-10-17(16-45)47-2)39-30-25(20)40-31(27(32)33)46(30)24-9-4-5-12-49-24/h6-8,13,15,17,24,27H,4-5,9-12,16H2,1-3H3,(H2,36,37,38,39)/t17-,24?/m1/s1
InChIKeySDPNBJFOAMBVFG-BPNWFJGMSA-N
XLogP4.64
TPSA178.87 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile (CID 134455592) 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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile is COc1c(Nc2cc(Nc3cnc(N4CC[C@@H](OC)C4)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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is SDPNBJFOAMBVFG-BPNWFJGMSA-N. The full InChI is InChI=1S/C31H33F2N13O3/c1-44-42-28(41-43-44)18-7-6-8-19(26(18)48-3)36-20-13-22(38-23-15-35-29(21(14-34)37-23)45-11-10-17(16-45)47-2)39-30-25(20)40-31(27(32)33)46(30)24-9-4-5-12-49-24/h6-8,13,15,17,24,27H,4-5,9-12,16H2,1-3H3,(H2,36,37,38,39)/t17-,24?/m1/s1.
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-[(3R)-3-methoxypyrrolidin-1-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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 673.69 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 16 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-[(3R)-3-methoxypyrrolidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 134455592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).