3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide

C22H22ClF3N6O2 — CID 171067874

IUPAC3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide
SMILESN#Cc1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1
InChIInChI=1S/C22H22ClF3N6O2/c23-17-8-14(2-3-20(17)34-22(24,25)26)12-28-7-4-21(33)30-6-1-5-29-18-9-15(11-27)10-19-16(18)13-31-32-19/h2-3,8-10,13,28-29H,1,4-7,12H2,(H,30,33)(H,31,32)
InChIKeyBCMVIPLYXYZDNQ-UHFFFAOYSA-N
MW494.91 g/mol
LogP4.08
Rot. Bonds11

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide (PubChem CID 171067874) has the molecular formula C22H22ClF3N6O2 and a molecular weight of 494.91 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide
PubChem CID171067874
Molecular FormulaC22H22ClF3N6O2
Molecular Weight494.91 g/mol
Exact Mass494.14
IUPAC Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide
SMILESN#Cc1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1
InChIInChI=1S/C22H22ClF3N6O2/c23-17-8-14(2-3-20(17)34-22(24,25)26)12-28-7-4-21(33)30-6-1-5-29-18-9-15(11-27)10-19-16(18)13-31-32-19/h2-3,8-10,13,28-29H,1,4-7,12H2,(H,30,33)(H,31,32)
InChIKeyBCMVIPLYXYZDNQ-UHFFFAOYSA-N
XLogP4.08
TPSA114.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide (CID 171067874) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide is N#Cc1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide?
The InChIKey is BCMVIPLYXYZDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2/c23-17-8-14(2-3-20(17)34-22(24,25)26)12-28-7-4-21(33)30-6-1-5-29-18-9-15(11-27)10-19-16(18)13-31-32-19/h2-3,8-10,13,28-29H,1,4-7,12H2,(H,30,33)(H,31,32).
What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide?
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide has a molecular weight of 494.91 g/mol, XLogP of 4.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-cyano-1H-indazol-4-yl)amino]propyl]propanamide is sourced from PubChem (CID 171067874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).