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-morpholin-4-ylpyrazine-2-carbonitrile

C30H31F2N13O3 — CID 134455675

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-morpholin-4-ylpyrazine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3cnc(N4CCOCC4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C30H31F2N13O3/c1-43-41-27(40-42-43)17-6-5-7-18(25(17)46-2)35-19-14-21(37-22-16-34-28(20(15-33)36-22)44-9-12-47-13-10-44)38-29-24(19)39-30(26(31)32)45(29)23-8-3-4-11-48-23/h5-7,14,16,23,26H,3-4,8-13H2,1-2H3,(H2,35,36,37,38)
InChIKeyBZFUPHPRZGBALH-UHFFFAOYSA-N
MW659.66 g/mol
LogP4.25
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]amino]-3-morpholin-4-ylpyrazine-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-morpholin-4-ylpyrazine-2-carbonitrile (PubChem CID 134455675) has the molecular formula C30H31F2N13O3 and a molecular weight of 659.66 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-morpholin-4-ylpyrazine-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-morpholin-4-ylpyrazine-2-carbonitrile
PubChem CID134455675
Molecular FormulaC30H31F2N13O3
Molecular Weight659.66 g/mol
Exact Mass659.26
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-morpholin-4-ylpyrazine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3cnc(N4CCOCC4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C30H31F2N13O3/c1-43-41-27(40-42-43)17-6-5-7-18(25(17)46-2)35-19-14-21(37-22-16-34-28(20(15-33)36-22)44-9-12-47-13-10-44)38-29-24(19)39-30(26(31)32)45(29)23-8-3-4-11-48-23/h5-7,14,16,23,26H,3-4,8-13H2,1-2H3,(H2,35,36,37,38)
InChIKeyBZFUPHPRZGBALH-UHFFFAOYSA-N
XLogP4.25
TPSA178.87 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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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-morpholin-4-ylpyrazine-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-morpholin-4-ylpyrazine-2-carbonitrile (CID 134455675) 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-morpholin-4-ylpyrazine-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-morpholin-4-ylpyrazine-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-morpholin-4-ylpyrazine-2-carbonitrile is COc1c(Nc2cc(Nc3cnc(N4CCOCC4)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-morpholin-4-ylpyrazine-2-carbonitrile?
The InChIKey is BZFUPHPRZGBALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N13O3/c1-43-41-27(40-42-43)17-6-5-7-18(25(17)46-2)35-19-14-21(37-22-16-34-28(20(15-33)36-22)44-9-12-47-13-10-44)38-29-24(19)39-30(26(31)32)45(29)23-8-3-4-11-48-23/h5-7,14,16,23,26H,3-4,8-13H2,1-2H3,(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-morpholin-4-ylpyrazine-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-morpholin-4-ylpyrazine-2-carbonitrile has a molecular weight of 659.66 g/mol, XLogP of 4.25, 9 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-morpholin-4-ylpyrazine-2-carbonitrile is sourced from PubChem (CID 134455675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).