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

C26H23F2N5O — CID 89457567

IUPACN-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide
SMILESCc1cc(C(=O)NCc2cnc(-c3ccnc(C(C)(F)F)c3)c(C)c2)ccc1-c1cnccn1
InChIInChI=1S/C26H23F2N5O/c1-16-11-20(4-5-21(16)22-15-29-8-9-30-22)25(34)33-14-18-10-17(2)24(32-13-18)19-6-7-31-23(12-19)26(3,27)28/h4-13,15H,14H2,1-3H3,(H,33,34)
InChIKeyWITWYXIMKLRHFV-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.26
Rot. Bonds6

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

N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide (PubChem CID 89457567) has the molecular formula C26H23F2N5O and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide.

Molecular Properties

Compound NameN-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide
PubChem CID89457567
Molecular FormulaC26H23F2N5O
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC NameN-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide
SMILESCc1cc(C(=O)NCc2cnc(-c3ccnc(C(C)(F)F)c3)c(C)c2)ccc1-c1cnccn1
InChIInChI=1S/C26H23F2N5O/c1-16-11-20(4-5-21(16)22-15-29-8-9-30-22)25(34)33-14-18-10-17(2)24(32-13-18)19-6-7-31-23(12-19)26(3,27)28/h4-13,15H,14H2,1-3H3,(H,33,34)
InChIKeyWITWYXIMKLRHFV-UHFFFAOYSA-N
XLogP5.26
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.26
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]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide?
The IUPAC name of N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide (CID 89457567) is N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide.
What is the SMILES notation for N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide?
The canonical SMILES for N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide is Cc1cc(C(=O)NCc2cnc(-c3ccnc(C(C)(F)F)c3)c(C)c2)ccc1-c1cnccn1.
What is the InChIKey of N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide?
The InChIKey is WITWYXIMKLRHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O/c1-16-11-20(4-5-21(16)22-15-29-8-9-30-22)25(34)33-14-18-10-17(2)24(32-13-18)19-6-7-31-23(12-19)26(3,27)28/h4-13,15H,14H2,1-3H3,(H,33,34).
What are the key properties of N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide?
N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide has a molecular weight of 459.50 g/mol, XLogP of 5.26, 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]-5-methyl-3-pyridinyl]methyl]-3-methyl-4-pyrazin-2-ylbenzamide is sourced from PubChem (CID 89457567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).