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

C49H39F2N9O2 — CID 91486661

IUPAC6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCc1ncccc1CN(C(=O)Nc1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1)C(=O)c1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1
InChIInChI=1S/C49H39F2N9O2/c1-32-37(13-8-24-54-32)31-60(48(61)42-18-19-43(40-16-4-2-11-35(40)29-52)57-46(42)55-25-22-33-9-6-14-38(50)27-33)49(62)59-45-21-20-44(41-17-5-3-12-36(41)30-53)58-47(45)56-26-23-34-10-7-15-39(51)28-34/h2-21,24,27-28H,22-23,25-26,31H2,1H3,(H,55,57)(H,56,58)(H,59,62)
InChIKeyGWWOEGXWWRYPDJ-UHFFFAOYSA-N
MW823.91 g/mol
LogP9.72
Rot. Bonds14

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

6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide (PubChem CID 91486661) has the molecular formula C49H39F2N9O2 and a molecular weight of 823.91 g/mol. Its IUPAC name is 6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide
PubChem CID91486661
Molecular FormulaC49H39F2N9O2
Molecular Weight823.91 g/mol
Exact Mass823.32
IUPAC Name6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCc1ncccc1CN(C(=O)Nc1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1)C(=O)c1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1
InChIInChI=1S/C49H39F2N9O2/c1-32-37(13-8-24-54-32)31-60(48(61)42-18-19-43(40-16-4-2-11-35(40)29-52)57-46(42)55-25-22-33-9-6-14-38(50)27-33)49(62)59-45-21-20-44(41-17-5-3-12-36(41)30-53)58-47(45)56-26-23-34-10-7-15-39(51)28-34/h2-21,24,27-28H,22-23,25-26,31H2,1H3,(H,55,57)(H,56,58)(H,59,62)
InChIKeyGWWOEGXWWRYPDJ-UHFFFAOYSA-N
XLogP9.72
TPSA159.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.91
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide (CID 91486661) is 6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide is Cc1ncccc1CN(C(=O)Nc1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1)C(=O)c1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1.
What is the InChIKey of 6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide?
The InChIKey is GWWOEGXWWRYPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39F2N9O2/c1-32-37(13-8-24-54-32)31-60(48(61)42-18-19-43(40-16-4-2-11-35(40)29-52)57-46(42)55-25-22-33-9-6-14-38(50)27-33)49(62)59-45-21-20-44(41-17-5-3-12-36(41)30-53)58-47(45)56-26-23-34-10-7-15-39(51)28-34/h2-21,24,27-28H,22-23,25-26,31H2,1H3,(H,55,57)(H,56,58)(H,59,62).
What are the key properties of 6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide?
6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide has a molecular weight of 823.91 g/mol, XLogP of 9.72, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanophenyl)-N-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]carbamoyl]-2-[2-(3-fluorophenyl)ethylamino]-N-[(2-methyl-3-pyridinyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 91486661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).