N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide

C26H24Cl2N4O3 — CID 87912898

IUPACN-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide
SMILESCOc1ccccc1C(C)C[C@H](NC(=O)c1ccc(-c2c(Cl)cccc2Cl)nc1)C(=O)N(C)C#N
InChIInChI=1S/C26H24Cl2N4O3/c1-16(18-7-4-5-10-23(18)35-3)13-22(26(34)32(2)15-29)31-25(33)17-11-12-21(30-14-17)24-19(27)8-6-9-20(24)28/h4-12,14,16,22H,13H2,1-3H3,(H,31,33)/t16?,22-/m0/s1
InChIKeyUDTPRCJAQASIEO-XLDIYJRPSA-N
MW511.41 g/mol
LogP5.30
Rot. Bonds8

About N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide

N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide (PubChem CID 87912898) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide
PubChem CID87912898
Molecular FormulaC26H24Cl2N4O3
Molecular Weight511.41 g/mol
Exact Mass510.12
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide
SMILESCOc1ccccc1C(C)C[C@H](NC(=O)c1ccc(-c2c(Cl)cccc2Cl)nc1)C(=O)N(C)C#N
InChIInChI=1S/C26H24Cl2N4O3/c1-16(18-7-4-5-10-23(18)35-3)13-22(26(34)32(2)15-29)31-25(33)17-11-12-21(30-14-17)24-19(27)8-6-9-20(24)28/h4-12,14,16,22H,13H2,1-3H3,(H,31,33)/t16?,22-/m0/s1
InChIKeyUDTPRCJAQASIEO-XLDIYJRPSA-N
XLogP5.30
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide (CID 87912898) is N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide is COc1ccccc1C(C)C[C@H](NC(=O)c1ccc(-c2c(Cl)cccc2Cl)nc1)C(=O)N(C)C#N.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide?
The InChIKey is UDTPRCJAQASIEO-XLDIYJRPSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c1-16(18-7-4-5-10-23(18)35-3)13-22(26(34)32(2)15-29)31-25(33)17-11-12-21(30-14-17)24-19(27)8-6-9-20(24)28/h4-12,14,16,22H,13H2,1-3H3,(H,31,33)/t16?,22-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide?
N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide has a molecular weight of 511.41 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 87912898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).