1-[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-pyridinyl]azetidin-3-ol

C29H31F2N11O3 — CID 134455581

IUPAC1-[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-pyridinyl]azetidin-3-ol
SMILESCOc1c(Nc2cc(Nc3ccc(N4CC(O)C4)cn3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C29H31F2N11O3/c1-40-38-27(37-39-40)18-6-5-7-19(25(18)44-2)33-20-12-22(34-21-10-9-16(13-32-21)41-14-17(43)15-41)35-28-24(20)36-29(26(30)31)42(28)23-8-3-4-11-45-23/h5-7,9-10,12-13,17,23,26,43H,3-4,8,11,14-15H2,1-2H3,(H2,32,33,34,35)
InChIKeyJLJBAMGRTHGRHR-UHFFFAOYSA-N
MW619.64 g/mol
LogP4.33
Rot. Bonds9

About 1-[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-pyridinyl]azetidin-3-ol

1-[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-pyridinyl]azetidin-3-ol (PubChem CID 134455581) has the molecular formula C29H31F2N11O3 and a molecular weight of 619.64 g/mol. Its IUPAC name is 1-[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-pyridinyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[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-pyridinyl]azetidin-3-ol
PubChem CID134455581
Molecular FormulaC29H31F2N11O3
Molecular Weight619.64 g/mol
Exact Mass619.26
IUPAC Name1-[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-pyridinyl]azetidin-3-ol
SMILESCOc1c(Nc2cc(Nc3ccc(N4CC(O)C4)cn3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C29H31F2N11O3/c1-40-38-27(37-39-40)18-6-5-7-19(25(18)44-2)33-20-12-22(34-21-10-9-16(13-32-21)41-14-17(43)15-41)35-28-24(20)36-29(26(30)31)42(28)23-8-3-4-11-45-23/h5-7,9-10,12-13,17,23,26,43H,3-4,8,11,14-15H2,1-2H3,(H2,32,33,34,35)
InChIKeyJLJBAMGRTHGRHR-UHFFFAOYSA-N
XLogP4.33
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-[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-pyridinyl]azetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-pyridinyl]azetidin-3-ol?
The IUPAC name of 1-[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-pyridinyl]azetidin-3-ol (CID 134455581) is 1-[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-pyridinyl]azetidin-3-ol.
What is the SMILES notation for 1-[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-pyridinyl]azetidin-3-ol?
The canonical SMILES for 1-[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-pyridinyl]azetidin-3-ol is COc1c(Nc2cc(Nc3ccc(N4CC(O)C4)cn3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1.
What is the InChIKey of 1-[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-pyridinyl]azetidin-3-ol?
The InChIKey is JLJBAMGRTHGRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N11O3/c1-40-38-27(37-39-40)18-6-5-7-19(25(18)44-2)33-20-12-22(34-21-10-9-16(13-32-21)41-14-17(43)15-41)35-28-24(20)36-29(26(30)31)42(28)23-8-3-4-11-45-23/h5-7,9-10,12-13,17,23,26,43H,3-4,8,11,14-15H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 1-[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-pyridinyl]azetidin-3-ol?
1-[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-pyridinyl]azetidin-3-ol has a molecular weight of 619.64 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-pyridinyl]azetidin-3-ol is sourced from PubChem (CID 134455581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).