5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C34H32ClF2N3O7 — CID 164623383

IUPAC5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2cncc(C#N)c2)c(CNC(CO)(CO)CO)cc1Cl
InChIInChI=1S/C34H32ClF2N3O7/c1-21-26(24-5-6-29-32(11-24)45-8-7-44-29)3-2-4-27(21)34(36,37)47-31-12-30(46-17-23-9-22(13-38)14-39-15-23)25(10-28(31)35)16-40-33(18-41,19-42)20-43/h2-6,9-12,14-15,40-43H,7-8,16-20H2,1H3
InChIKeySTIUHGULABJMHD-UHFFFAOYSA-N
MW668.09 g/mol
LogP4.87
Rot. Bonds13

About 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 164623383) has the molecular formula C34H32ClF2N3O7 and a molecular weight of 668.09 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID164623383
Molecular FormulaC34H32ClF2N3O7
Molecular Weight668.09 g/mol
Exact Mass667.19
IUPAC Name5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2cncc(C#N)c2)c(CNC(CO)(CO)CO)cc1Cl
InChIInChI=1S/C34H32ClF2N3O7/c1-21-26(24-5-6-29-32(11-24)45-8-7-44-29)3-2-4-27(21)34(36,37)47-31-12-30(46-17-23-9-22(13-38)14-39-15-23)25(10-28(31)35)16-40-33(18-41,19-42)20-43/h2-6,9-12,14-15,40-43H,7-8,16-20H2,1H3
InChIKeySTIUHGULABJMHD-UHFFFAOYSA-N
XLogP4.87
TPSA146.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.09
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-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 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 164623383) is 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2cncc(C#N)c2)c(CNC(CO)(CO)CO)cc1Cl.
What is the InChIKey of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is STIUHGULABJMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF2N3O7/c1-21-26(24-5-6-29-32(11-24)45-8-7-44-29)3-2-4-27(21)34(36,37)47-31-12-30(46-17-23-9-22(13-38)14-39-15-23)25(10-28(31)35)16-40-33(18-41,19-42)20-43/h2-6,9-12,14-15,40-43H,7-8,16-20H2,1H3.
What are the key properties of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 668.09 g/mol, XLogP of 4.87, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 164623383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).