N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide

C49H39F2N9O2 — CID 67101157

IUPACN-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide
SMILESN#Cc1ccccc1-c1ccc(C(=O)NCc2cccnc2C(C(N)=O)c2ccc(-c3ccccc3C#N)nc2NCCc2cccc(F)c2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C49H39F2N9O2/c50-36-13-5-8-31(26-36)21-24-56-47-40(17-19-42(59-47)38-15-3-1-10-33(38)28-52)44(46(54)61)45-35(12-7-23-55-45)30-58-49(62)41-18-20-43(39-16-4-2-11-34(39)29-53)60-48(41)57-25-22-32-9-6-14-37(51)27-32/h1-20,23,26-27,44H,21-22,24-25,30H2,(H2,54,61)(H,56,59)(H,57,60)(H,58,62)
InChIKeyLLROCWQTYWUPLB-UHFFFAOYSA-N
MW823.91 g/mol
LogP8.08
Rot. Bonds16

About N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide

N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide (PubChem CID 67101157) has the molecular formula C49H39F2N9O2 and a molecular weight of 823.91 g/mol. Its IUPAC name is N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide
PubChem CID67101157
Molecular FormulaC49H39F2N9O2
Molecular Weight823.91 g/mol
Exact Mass823.32
IUPAC NameN-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide
SMILESN#Cc1ccccc1-c1ccc(C(=O)NCc2cccnc2C(C(N)=O)c2ccc(-c3ccccc3C#N)nc2NCCc2cccc(F)c2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C49H39F2N9O2/c50-36-13-5-8-31(26-36)21-24-56-47-40(17-19-42(59-47)38-15-3-1-10-33(38)28-52)44(46(54)61)45-35(12-7-23-55-45)30-58-49(62)41-18-20-43(39-16-4-2-11-34(39)29-53)60-48(41)57-25-22-32-9-6-14-37(51)27-32/h1-20,23,26-27,44H,21-22,24-25,30H2,(H2,54,61)(H,56,59)(H,57,60)(H,58,62)
InChIKeyLLROCWQTYWUPLB-UHFFFAOYSA-N
XLogP8.08
TPSA182.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.91
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?
The IUPAC name of N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide (CID 67101157) is N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide is N#Cc1ccccc1-c1ccc(C(=O)NCc2cccnc2C(C(N)=O)c2ccc(-c3ccccc3C#N)nc2NCCc2cccc(F)c2)c(NCCc2cccc(F)c2)n1.
What is the InChIKey of N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?
The InChIKey is LLROCWQTYWUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39F2N9O2/c50-36-13-5-8-31(26-36)21-24-56-47-40(17-19-42(59-47)38-15-3-1-10-33(38)28-52)44(46(54)61)45-35(12-7-23-55-45)30-58-49(62)41-18-20-43(39-16-4-2-11-34(39)29-53)60-48(41)57-25-22-32-9-6-14-37(51)27-32/h1-20,23,26-27,44H,21-22,24-25,30H2,(H2,54,61)(H,56,59)(H,57,60)(H,58,62).
What are the key properties of N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?
N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide has a molecular weight of 823.91 g/mol, XLogP of 8.08, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-amino-1-[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67101157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).