3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide

C31H31ClN6O — CID 171067732

IUPAC3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide
SMILESO=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCCNc1cc(-c2ccncc2)cc2[nH]ncc12
InChIInChI=1S/C31H31ClN6O/c32-28-17-22(7-8-26(28)24-5-2-1-3-6-24)20-34-16-11-31(39)36-13-4-12-35-29-18-25(23-9-14-33-15-10-23)19-30-27(29)21-37-38-30/h1-3,5-10,14-15,17-19,21,34-35H,4,11-13,16,20H2,(H,36,39)(H,37,38)
InChIKeyPNRIETCBBUGHSE-UHFFFAOYSA-N
MW539.08 g/mol
LogP6.04
Rot. Bonds12

About 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide

3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide (PubChem CID 171067732) has the molecular formula C31H31ClN6O and a molecular weight of 539.08 g/mol. Its IUPAC name is 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide
PubChem CID171067732
Molecular FormulaC31H31ClN6O
Molecular Weight539.08 g/mol
Exact Mass538.22
IUPAC Name3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide
SMILESO=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCCNc1cc(-c2ccncc2)cc2[nH]ncc12
InChIInChI=1S/C31H31ClN6O/c32-28-17-22(7-8-26(28)24-5-2-1-3-6-24)20-34-16-11-31(39)36-13-4-12-35-29-18-25(23-9-14-33-15-10-23)19-30-27(29)21-37-38-30/h1-3,5-10,14-15,17-19,21,34-35H,4,11-13,16,20H2,(H,36,39)(H,37,38)
InChIKeyPNRIETCBBUGHSE-UHFFFAOYSA-N
XLogP6.04
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[2-ethenyl-3-(methylamino)-5-pyridin-4-ylanilino]propyl]propanamide
CID 171067663
6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066026
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide
CID 171067486
3-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
CID 171067366
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
CID 171067513
3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide
CID 171066441
N-(3-phenylpropyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023651
5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066338
6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066356
3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 119127097
N-benzyl-3-[(4-chlorophenyl)methylamino]propanamide
CID 109018753
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
CID 171067568

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide?
The IUPAC name of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide (CID 171067732) is 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide.
What is the SMILES notation for 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide?
The canonical SMILES for 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide is O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCCNc1cc(-c2ccncc2)cc2[nH]ncc12.
What is the InChIKey of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide?
The InChIKey is PNRIETCBBUGHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O/c32-28-17-22(7-8-26(28)24-5-2-1-3-6-24)20-34-16-11-31(39)36-13-4-12-35-29-18-25(23-9-14-33-15-10-23)19-30-27(29)21-37-38-30/h1-3,5-10,14-15,17-19,21,34-35H,4,11-13,16,20H2,(H,36,39)(H,37,38).
What are the key properties of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide?
3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide has a molecular weight of 539.08 g/mol, XLogP of 6.04, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[(6-pyridin-4-yl-1H-indazol-4-yl)amino]propyl]propanamide is sourced from PubChem (CID 171067732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).