chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile

C34H39Cl2F2N5O3 — CID 156800862

IUPACchlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile
SMILESCCC(O)(c1cc(F)c(C(OCC2(C#N)CC2)N(C)Cc2ncc(Cl)cn2)c(C=O)c1)C1(F)CCN(C)CC1.Clc1ccccc1
InChIInChI=1S/C28H34ClF2N5O3.C6H5Cl/c1-4-28(38,27(31)7-9-35(2)10-8-27)20-11-19(16-37)24(22(30)12-20)25(39-18-26(17-32)5-6-26)36(3)15-23-33-13-21(29)14-34-23;7-6-4-2-1-3-5-6/h11-14,16,25,38H,4-10,15,18H2,1-3H3;1-5H
InChIKeyOOYIXIBPTZDTHH-UHFFFAOYSA-N
MW674.62 g/mol
LogP6.90
Rot. Bonds11

About chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile

chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile (PubChem CID 156800862) has the molecular formula C34H39Cl2F2N5O3 and a molecular weight of 674.62 g/mol. Its IUPAC name is chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namechlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile
PubChem CID156800862
Molecular FormulaC34H39Cl2F2N5O3
Molecular Weight674.62 g/mol
Exact Mass673.24
IUPAC Namechlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile
SMILESCCC(O)(c1cc(F)c(C(OCC2(C#N)CC2)N(C)Cc2ncc(Cl)cn2)c(C=O)c1)C1(F)CCN(C)CC1.Clc1ccccc1
InChIInChI=1S/C28H34ClF2N5O3.C6H5Cl/c1-4-28(38,27(31)7-9-35(2)10-8-27)20-11-19(16-37)24(22(30)12-20)25(39-18-26(17-32)5-6-26)36(3)15-23-33-13-21(29)14-34-23;7-6-4-2-1-3-5-6/h11-14,16,25,38H,4-10,15,18H2,1-3H3;1-5H
InChIKeyOOYIXIBPTZDTHH-UHFFFAOYSA-N
XLogP6.90
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.62
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-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 chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile (CID 156800862) is chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile is CCC(O)(c1cc(F)c(C(OCC2(C#N)CC2)N(C)Cc2ncc(Cl)cn2)c(C=O)c1)C1(F)CCN(C)CC1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile?
The InChIKey is OOYIXIBPTZDTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF2N5O3.C6H5Cl/c1-4-28(38,27(31)7-9-35(2)10-8-27)20-11-19(16-37)24(22(30)12-20)25(39-18-26(17-32)5-6-26)36(3)15-23-33-13-21(29)14-34-23;7-6-4-2-1-3-5-6/h11-14,16,25,38H,4-10,15,18H2,1-3H3;1-5H.
What are the key properties of chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile?
chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile has a molecular weight of 674.62 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;1-[[[(5-chloropyrimidin-2-yl)methyl-methylamino]-[2-fluoro-4-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-6-formylphenyl]methoxy]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 156800862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).