N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide

C25H21F2N5O — CID 118500232

IUPACN-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide
SMILESCc1cccnc1-c1ccc(C(=O)NCc2ccc(-c3ccnc(C(C)(F)F)c3)nc2)nc1
InChIInChI=1S/C25H21F2N5O/c1-16-4-3-10-29-23(16)19-6-8-21(31-15-19)24(33)32-14-17-5-7-20(30-13-17)18-9-11-28-22(12-18)25(2,26)27/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyLBZMEFUVQVCEFX-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.95
Rot. Bonds6

About N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide

N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide (PubChem CID 118500232) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide
PubChem CID118500232
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC NameN-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide
SMILESCc1cccnc1-c1ccc(C(=O)NCc2ccc(-c3ccnc(C(C)(F)F)c3)nc2)nc1
InChIInChI=1S/C25H21F2N5O/c1-16-4-3-10-29-23(16)19-6-8-21(31-15-19)24(33)32-14-17-5-7-20(30-13-17)18-9-11-28-22(12-18)25(2,26)27/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyLBZMEFUVQVCEFX-UHFFFAOYSA-N
XLogP4.95
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide (CID 118500232) is N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide is Cc1cccnc1-c1ccc(C(=O)NCc2ccc(-c3ccnc(C(C)(F)F)c3)nc2)nc1.
What is the InChIKey of N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide?
The InChIKey is LBZMEFUVQVCEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-16-4-3-10-29-23(16)19-6-8-21(31-15-19)24(33)32-14-17-5-7-20(30-13-17)18-9-11-28-22(12-18)25(2,26)27/h3-13,15H,14H2,1-2H3,(H,32,33).
What are the key properties of N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide?
N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-(3-methyl-2-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 118500232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).