3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C30H30F2N12O2 — CID 134455741

IUPAC3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CCC4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C30H30F2N12O2/c1-42-40-28(39-41-42)17-7-5-8-18(26(17)45-2)34-19-15-23(36-22-11-10-21(20(16-33)35-22)43-12-6-13-43)37-29-25(19)38-30(27(31)32)44(29)24-9-3-4-14-46-24/h5,7-8,10-11,15,24,27H,3-4,6,9,12-14H2,1-2H3,(H2,34,35,36,37)
InChIKeyOBYHVHVTYMXFSW-UHFFFAOYSA-N
MW628.65 g/mol
LogP5.23
Rot. Bonds9

About 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134455741) has the molecular formula C30H30F2N12O2 and a molecular weight of 628.65 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
PubChem CID134455741
Molecular FormulaC30H30F2N12O2
Molecular Weight628.65 g/mol
Exact Mass628.26
IUPAC Name3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CCC4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C30H30F2N12O2/c1-42-40-28(39-41-42)17-7-5-8-18(26(17)45-2)34-19-15-23(36-22-11-10-21(20(16-33)35-22)43-12-6-13-43)37-29-25(19)38-30(27(31)32)44(29)24-9-3-4-14-46-24/h5,7-8,10-11,15,24,27H,3-4,6,9,12-14H2,1-2H3,(H2,34,35,36,37)
InChIKeyOBYHVHVTYMXFSW-UHFFFAOYSA-N
XLogP5.23
TPSA156.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134455741) is 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3ccc(N4CCC4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1.
What is the InChIKey of 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The InChIKey is OBYHVHVTYMXFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N12O2/c1-42-40-28(39-41-42)17-7-5-8-18(26(17)45-2)34-19-15-23(36-22-11-10-21(20(16-33)35-22)43-12-6-13-43)37-29-25(19)38-30(27(31)32)44(29)24-9-3-4-14-46-24/h5,7-8,10-11,15,24,27H,3-4,6,9,12-14H2,1-2H3,(H2,34,35,36,37).
What are the key properties of 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 628.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134455741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).