4-[[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-2-carbonitrile

C34H32ClF2N3O7 — CID 164614594

IUPAC4-[[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-2-carbonitrile
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CNC(CO)(CO)CO)cc1Cl
InChIInChI=1S/C34H32ClF2N3O7/c1-21-26(23-5-6-29-32(13-23)45-10-9-44-29)3-2-4-27(21)34(36,37)47-31-14-30(46-17-22-7-8-39-25(11-22)15-38)24(12-28(31)35)16-40-33(18-41,19-42)20-43/h2-8,11-14,40-43H,9-10,16-20H2,1H3
InChIKeyWTCAOFLRVURHJP-UHFFFAOYSA-N
MW668.09 g/mol
LogP4.87
Rot. Bonds13

About 4-[[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-2-carbonitrile

4-[[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-2-carbonitrile (PubChem CID 164614594) has the molecular formula C34H32ClF2N3O7 and a molecular weight of 668.09 g/mol. Its IUPAC name is 4-[[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-2-carbonitrile.

Molecular Properties

Compound Name4-[[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-2-carbonitrile
PubChem CID164614594
Molecular FormulaC34H32ClF2N3O7
Molecular Weight668.09 g/mol
Exact Mass667.19
IUPAC Name4-[[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-2-carbonitrile
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CNC(CO)(CO)CO)cc1Cl
InChIInChI=1S/C34H32ClF2N3O7/c1-21-26(23-5-6-29-32(13-23)45-10-9-44-29)3-2-4-27(21)34(36,37)47-31-14-30(46-17-22-7-8-39-25(11-22)15-38)24(12-28(31)35)16-40-33(18-41,19-42)20-43/h2-8,11-14,40-43H,9-10,16-20H2,1H3
InChIKeyWTCAOFLRVURHJP-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 4-[[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-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[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-2-carbonitrile?
The IUPAC name of 4-[[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-2-carbonitrile (CID 164614594) is 4-[[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-2-carbonitrile.
What is the SMILES notation for 4-[[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-2-carbonitrile?
The canonical SMILES for 4-[[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-2-carbonitrile is Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CNC(CO)(CO)CO)cc1Cl.
What is the InChIKey of 4-[[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-2-carbonitrile?
The InChIKey is WTCAOFLRVURHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF2N3O7/c1-21-26(23-5-6-29-32(13-23)45-10-9-44-29)3-2-4-27(21)34(36,37)47-31-14-30(46-17-22-7-8-39-25(11-22)15-38)24(12-28(31)35)16-40-33(18-41,19-42)20-43/h2-8,11-14,40-43H,9-10,16-20H2,1H3.
What are the key properties of 4-[[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-2-carbonitrile?
4-[[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-2-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 4-[[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-2-carbonitrile is sourced from PubChem (CID 164614594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).