1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine

C51H48ClFN8O — CID 70282014

IUPAC1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine
SMILESCOc1ccc(-c2ccc(NCC(N)Cc3ccccc3)nc2-c2ccncc2)cc1.NC(CNc1ccc(-c2ccc(Cl)c(F)c2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C26H26N4O.C25H22ClFN4/c1-31-23-9-7-20(8-10-23)24-11-12-25(30-26(24)21-13-15-28-16-14-21)29-18-22(27)17-19-5-3-2-4-6-19;26-22-8-6-19(15-23(22)27)21-7-9-24(31-25(21)18-10-12-29-13-11-18)30-16-20(28)14-17-4-2-1-3-5-17/h2-16,22H,17-18,27H2,1H3,(H,29,30);1-13,15,20H,14,16,28H2,(H,30,31)
InChIKeyADZMTYGPJHHKJN-UHFFFAOYSA-N
MW843.45 g/mol
LogP10.39
Rot. Bonds15

About 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine

1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine (PubChem CID 70282014) has the molecular formula C51H48ClFN8O and a molecular weight of 843.45 g/mol. Its IUPAC name is 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine
PubChem CID70282014
Molecular FormulaC51H48ClFN8O
Molecular Weight843.45 g/mol
Exact Mass842.36
IUPAC Name1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine
SMILESCOc1ccc(-c2ccc(NCC(N)Cc3ccccc3)nc2-c2ccncc2)cc1.NC(CNc1ccc(-c2ccc(Cl)c(F)c2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C26H26N4O.C25H22ClFN4/c1-31-23-9-7-20(8-10-23)24-11-12-25(30-26(24)21-13-15-28-16-14-21)29-18-22(27)17-19-5-3-2-4-6-19;26-22-8-6-19(15-23(22)27)21-7-9-24(31-25(21)18-10-12-29-13-11-18)30-16-20(28)14-17-4-2-1-3-5-17/h2-16,22H,17-18,27H2,1H3,(H,29,30);1-13,15,20H,14,16,28H2,(H,30,31)
InChIKeyADZMTYGPJHHKJN-UHFFFAOYSA-N
XLogP10.39
TPSA136.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.45
LogP ≤ 510.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine (CID 70282014) is 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine is COc1ccc(-c2ccc(NCC(N)Cc3ccccc3)nc2-c2ccncc2)cc1.NC(CNc1ccc(-c2ccc(Cl)c(F)c2)c(-c2ccncc2)n1)Cc1ccccc1.
What is the InChIKey of 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine?
The InChIKey is ADZMTYGPJHHKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O.C25H22ClFN4/c1-31-23-9-7-20(8-10-23)24-11-12-25(30-26(24)21-13-15-28-16-14-21)29-18-22(27)17-19-5-3-2-4-6-19;26-22-8-6-19(15-23(22)27)21-7-9-24(31-25(21)18-10-12-29-13-11-18)30-16-20(28)14-17-4-2-1-3-5-17/h2-16,22H,17-18,27H2,1H3,(H,29,30);1-13,15,20H,14,16,28H2,(H,30,31).
What are the key properties of 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine?
1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine has a molecular weight of 843.45 g/mol, XLogP of 10.39, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(4-chloro-3-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-[5-(4-methoxyphenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 70282014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).