[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate

C26H20F3N5O3 — CID 20596596

IUPAC[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate
SMILESCc1ccc(-c2nc(N(C(N)=O)c3c(F)cccc3F)ccc2COC(=O)Nc2ccncc2)c(F)c1
InChIInChI=1S/C26H20F3N5O3/c1-15-5-7-18(21(29)13-15)23-16(14-37-26(36)32-17-9-11-31-12-10-17)6-8-22(33-23)34(25(30)35)24-19(27)3-2-4-20(24)28/h2-13H,14H2,1H3,(H2,30,35)(H,31,32,36)
InChIKeyRSIGWTMNQFGLKI-UHFFFAOYSA-N
MW507.47 g/mol
LogP5.83
Rot. Bonds6

About [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate

[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate (PubChem CID 20596596) has the molecular formula C26H20F3N5O3 and a molecular weight of 507.47 g/mol. Its IUPAC name is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate
PubChem CID20596596
Molecular FormulaC26H20F3N5O3
Molecular Weight507.47 g/mol
Exact Mass507.15
IUPAC Name[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate
SMILESCc1ccc(-c2nc(N(C(N)=O)c3c(F)cccc3F)ccc2COC(=O)Nc2ccncc2)c(F)c1
InChIInChI=1S/C26H20F3N5O3/c1-15-5-7-18(21(29)13-15)23-16(14-37-26(36)32-17-9-11-31-12-10-17)6-8-22(33-23)34(25(30)35)24-19(27)3-2-4-20(24)28/h2-13H,14H2,1H3,(H2,30,35)(H,31,32,36)
InChIKeyRSIGWTMNQFGLKI-UHFFFAOYSA-N
XLogP5.83
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate?
The IUPAC name of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate (CID 20596596) is [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate.
What is the SMILES notation for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate?
The canonical SMILES for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate is Cc1ccc(-c2nc(N(C(N)=O)c3c(F)cccc3F)ccc2COC(=O)Nc2ccncc2)c(F)c1.
What is the InChIKey of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate?
The InChIKey is RSIGWTMNQFGLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3/c1-15-5-7-18(21(29)13-15)23-16(14-37-26(36)32-17-9-11-31-12-10-17)6-8-22(33-23)34(25(30)35)24-19(27)3-2-4-20(24)28/h2-13H,14H2,1H3,(H2,30,35)(H,31,32,36).
What are the key properties of [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate?
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate has a molecular weight of 507.47 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate is sourced from PubChem (CID 20596596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).