2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid

C22H19F3N8O3 — CID 129182131

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid
SMILESO=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1)c1cn[nH]n1
InChIInChI=1S/C22H19F3N8O3/c23-9-4-12-13(7-26-17(12)14(24)5-9)19-30-18(22(35)36)16(25)20(31-19)28-10-2-1-3-11(6-10)29-21(34)15-8-27-33-32-15/h4-5,7-8,10-11,26H,1-3,6H2,(H,29,34)(H,35,36)(H,27,32,33)(H,28,30,31)/t10-,11+/m1/s1
InChIKeyUWJKNKXVKYPFSQ-MNOVXSKESA-N
MW500.44 g/mol
LogP3.01
Rot. Bonds6

About 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid

2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid (PubChem CID 129182131) has the molecular formula C22H19F3N8O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid
PubChem CID129182131
Molecular FormulaC22H19F3N8O3
Molecular Weight500.44 g/mol
Exact Mass500.15
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid
SMILESO=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1)c1cn[nH]n1
InChIInChI=1S/C22H19F3N8O3/c23-9-4-12-13(7-26-17(12)14(24)5-9)19-30-18(22(35)36)16(25)20(31-19)28-10-2-1-3-11(6-10)29-21(34)15-8-27-33-32-15/h4-5,7-8,10-11,26H,1-3,6H2,(H,29,34)(H,35,36)(H,27,32,33)(H,28,30,31)/t10-,11+/m1/s1
InChIKeyUWJKNKXVKYPFSQ-MNOVXSKESA-N
XLogP3.01
TPSA161.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid (CID 129182131) is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid is O=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1)c1cn[nH]n1.
What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid?
The InChIKey is UWJKNKXVKYPFSQ-MNOVXSKESA-N. The full InChI is InChI=1S/C22H19F3N8O3/c23-9-4-12-13(7-26-17(12)14(24)5-9)19-30-18(22(35)36)16(25)20(31-19)28-10-2-1-3-11(6-10)29-21(34)15-8-27-33-32-15/h4-5,7-8,10-11,26H,1-3,6H2,(H,29,34)(H,35,36)(H,27,32,33)(H,28,30,31)/t10-,11+/m1/s1.
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid?
2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid has a molecular weight of 500.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(2H-triazole-4-carbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 129182131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).