4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C24H18F3N5O2 — CID 58686287

IUPAC4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CC(F)(F)c4cc(C#N)ccc43)ncn2)ccc1F
InChIInChI=1S/C24H18F3N5O2/c1-13-6-15(3-5-18(13)25)11-29-22(33)19-8-20(31-12-30-19)23(34)32-21-9-24(26,27)17-7-14(10-28)2-4-16(17)21/h2-8,12,21H,9,11H2,1H3,(H,29,33)(H,32,34)
InChIKeyXJYFTVATWGMZLC-UHFFFAOYSA-N
MW465.44 g/mol
LogP3.69
Rot. Bonds5

About 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686287) has the molecular formula C24H18F3N5O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58686287
Molecular FormulaC24H18F3N5O2
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC Name4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CC(F)(F)c4cc(C#N)ccc43)ncn2)ccc1F
InChIInChI=1S/C24H18F3N5O2/c1-13-6-15(3-5-18(13)25)11-29-22(33)19-8-20(31-12-30-19)23(34)32-21-9-24(26,27)17-7-14(10-28)2-4-16(17)21/h2-8,12,21H,9,11H2,1H3,(H,29,33)(H,32,34)
InChIKeyXJYFTVATWGMZLC-UHFFFAOYSA-N
XLogP3.69
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrimidine-4,6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide)
CID 5289110
N4,N6-Bis((3-methylphenyl)methyl)pyrimidine-4,6-dicarboxamide
CID 5289109
CID 145976820
CID 145976820
(R)-N-(5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)-6-methylpyrimidine-4-carboxamide
CID 139412611
N-cyclohexyl-6-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxamide
CID 137633196
N-(5-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)-2-methylpyrimidine-4-carboxamide
CID 139412927
N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-methylpyrimidine-4-carboxamide
CID 139413132
US20240216357, Example 239
CID 171744003
5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydro-3H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(methylamino)pyrimidin-5-yl]-2-fluoro-benzamide
CID 129900640
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 10005253
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 10029066
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 10048704

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58686287) is 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NC3CC(F)(F)c4cc(C#N)ccc43)ncn2)ccc1F.
What is the InChIKey of 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is XJYFTVATWGMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c1-13-6-15(3-5-18(13)25)11-29-22(33)19-8-20(31-12-30-19)23(34)32-21-9-24(26,27)17-7-14(10-28)2-4-16(17)21/h2-8,12,21H,9,11H2,1H3,(H,29,33)(H,32,34).
What are the key properties of 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 465.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).