(2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine

C52H49F3N8 — CID 70280136

IUPAC(2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine
SMILESCc1cccc(-c2ccc(NC[C@@H](N)Cc3ccccc3)nc2-c2ccncc2)c1.N[C@H](CNc1ccc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C26H23F3N4.C26H26N4/c27-26(28,29)21-8-4-7-20(16-21)23-9-10-24(33-25(23)19-11-13-31-14-12-19)32-17-22(30)15-18-5-2-1-3-6-18;1-19-6-5-9-22(16-19)24-10-11-25(30-26(24)21-12-14-28-15-13-21)29-18-23(27)17-20-7-3-2-4-8-20/h1-14,16,22H,15,17,30H2,(H,32,33);2-16,23H,17-18,27H2,1H3,(H,29,30)/t22-;23-/m00/s1
InChIKeyYMWZRHNSHLPEOC-WHJRGYMCSA-N
MW843.01 g/mol
LogP10.91
Rot. Bonds14

About (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine

(2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine (PubChem CID 70280136) has the molecular formula C52H49F3N8 and a molecular weight of 843.01 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine
PubChem CID70280136
Molecular FormulaC52H49F3N8
Molecular Weight843.01 g/mol
Exact Mass842.40
IUPAC Name(2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine
SMILESCc1cccc(-c2ccc(NC[C@@H](N)Cc3ccccc3)nc2-c2ccncc2)c1.N[C@H](CNc1ccc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C26H23F3N4.C26H26N4/c27-26(28,29)21-8-4-7-20(16-21)23-9-10-24(33-25(23)19-11-13-31-14-12-19)32-17-22(30)15-18-5-2-1-3-6-18;1-19-6-5-9-22(16-19)24-10-11-25(30-26(24)21-12-14-28-15-13-21)29-18-23(27)17-20-7-3-2-4-8-20/h1-14,16,22H,15,17,30H2,(H,32,33);2-16,23H,17-18,27H2,1H3,(H,29,30)/t22-;23-/m00/s1
InChIKeyYMWZRHNSHLPEOC-WHJRGYMCSA-N
XLogP10.91
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.01
LogP ≤ 510.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine (CID 70280136) is (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine is Cc1cccc(-c2ccc(NC[C@@H](N)Cc3ccccc3)nc2-c2ccncc2)c1.N[C@H](CNc1ccc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)Cc1ccccc1.
What is the InChIKey of (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine?
The InChIKey is YMWZRHNSHLPEOC-WHJRGYMCSA-N. The full InChI is InChI=1S/C26H23F3N4.C26H26N4/c27-26(28,29)21-8-4-7-20(16-21)23-9-10-24(33-25(23)19-11-13-31-14-12-19)32-17-22(30)15-18-5-2-1-3-6-18;1-19-6-5-9-22(16-19)24-10-11-25(30-26(24)21-12-14-28-15-13-21)29-18-23(27)17-20-7-3-2-4-8-20/h1-14,16,22H,15,17,30H2,(H,32,33);2-16,23H,17-18,27H2,1H3,(H,29,30)/t22-;23-/m00/s1.
What are the key properties of (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine?
(2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine has a molecular weight of 843.01 g/mol, XLogP of 10.91, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine is sourced from PubChem (CID 70280136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).