2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide

C21H18ClF2N3O2 — CID 86669472

IUPAC2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
SMILESCOc1ccc(CNc2ccnc(Cl)c2C(=O)NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H18ClF2N3O2/c1-29-15-5-2-13(3-6-15)11-26-18-8-9-25-20(22)19(18)21(28)27-12-14-4-7-16(23)17(24)10-14/h2-10H,11-12H2,1H3,(H,25,26)(H,27,28)
InChIKeyDQBPVCBQUAHQOK-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.56
Rot. Bonds7

About 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide

2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide (PubChem CID 86669472) has the molecular formula C21H18ClF2N3O2 and a molecular weight of 417.84 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
PubChem CID86669472
Molecular FormulaC21H18ClF2N3O2
Molecular Weight417.84 g/mol
Exact Mass417.11
IUPAC Name2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
SMILESCOc1ccc(CNc2ccnc(Cl)c2C(=O)NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H18ClF2N3O2/c1-29-15-5-2-13(3-6-15)11-26-18-8-9-25-20(22)19(18)21(28)27-12-14-4-7-16(23)17(24)10-14/h2-10H,11-12H2,1H3,(H,25,26)(H,27,28)
InChIKeyDQBPVCBQUAHQOK-UHFFFAOYSA-N
XLogP4.56
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide (CID 86669472) is 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide is COc1ccc(CNc2ccnc(Cl)c2C(=O)NCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?
The InChIKey is DQBPVCBQUAHQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2/c1-29-15-5-2-13(3-6-15)11-26-18-8-9-25-20(22)19(18)21(28)27-12-14-4-7-16(23)17(24)10-14/h2-10H,11-12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?
2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 417.84 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-difluorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 86669472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).