6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile

C25H24F2N12O2 — CID 134455591

IUPAC6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-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)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1
InChIInChI=1S/C25H24F2N12O2/c1-25(2,41-5)20-15(10-28)31-17(11-29-20)32-16-9-14(18-23(33-16)35-24(34-18)21(26)27)30-13-8-6-7-12(19(13)40-4)22-36-38-39(3)37-22/h6-9,11,21H,1-5H3,(H3,30,31,32,33,34,35)
InChIKeyDIBMEMGNBJKEEL-UHFFFAOYSA-N
MW562.55 g/mol
LogP4.12
Rot. Bonds9

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-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]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile (PubChem CID 134455591) has the molecular formula C25H24F2N12O2 and a molecular weight of 562.55 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-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]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile
PubChem CID134455591
Molecular FormulaC25H24F2N12O2
Molecular Weight562.55 g/mol
Exact Mass562.21
IUPAC Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-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)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1
InChIInChI=1S/C25H24F2N12O2/c1-25(2,41-5)20-15(10-28)31-17(11-29-20)32-16-9-14(18-23(33-16)35-24(34-18)21(26)27)30-13-8-6-7-12(19(13)40-4)22-36-38-39(3)37-22/h6-9,11,21H,1-5H3,(H3,30,31,32,33,34,35)
InChIKeyDIBMEMGNBJKEEL-UHFFFAOYSA-N
XLogP4.12
TPSA177.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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]-1H-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]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile (CID 134455591) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-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]-1H-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]-1H-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)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1.
What is the InChIKey of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile?
The InChIKey is DIBMEMGNBJKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N12O2/c1-25(2,41-5)20-15(10-28)31-17(11-29-20)32-16-9-14(18-23(33-16)35-24(34-18)21(26)27)30-13-8-6-7-12(19(13)40-4)22-36-38-39(3)37-22/h6-9,11,21H,1-5H3,(H3,30,31,32,33,34,35).
What are the key properties of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-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]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile has a molecular weight of 562.55 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 134455591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).