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

C27H24F3N5O4 — CID 129182021

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)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)OCc1ccccc1
InChIInChI=1S/C27H24F3N5O4/c28-15-9-18-19(12-31-22(18)20(29)10-15)24-34-23(26(36)37)21(30)25(35-24)32-16-7-4-8-17(11-16)33-27(38)39-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,16-17,31H,4,7-8,11,13H2,(H,33,38)(H,36,37)(H,32,34,35)/t16-,17+/m1/s1
InChIKeyJFBGJNQSTULCBL-SJORKVTESA-N
MW539.51 g/mol
LogP5.39
Rot. Bonds7

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

2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid (PubChem CID 129182021) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid
PubChem CID129182021
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)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)OCc1ccccc1
InChIInChI=1S/C27H24F3N5O4/c28-15-9-18-19(12-31-22(18)20(29)10-15)24-34-23(26(36)37)21(30)25(35-24)32-16-7-4-8-17(11-16)33-27(38)39-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,16-17,31H,4,7-8,11,13H2,(H,33,38)(H,36,37)(H,32,34,35)/t16-,17+/m1/s1
InChIKeyJFBGJNQSTULCBL-SJORKVTESA-N
XLogP5.39
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 134137822
6-amino-5-ethenyl-2-(7-fluoro-1H-indol-6-yl)pyrimidine-4-carboxylic acid
CID 90451004
methyl 6-amino-5-ethenyl-2-(7-fluoro-1H-indol-6-yl)pyrimidine-4-carboxylate
CID 90451013
benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 118426127
2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
CID 118882783
2-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
CID 118882901
benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 121284470
ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate
CID 129181783
6-[(3-aminocyclohexyl)amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid
CID 129182022
6-[[(1R,3S)-3-aminocyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid
CID 129182023
6-[[3-[[(Z)-3-amino-2-hydrazinylprop-2-enoyl]amino]cyclohexyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidine-4-carboxylic acid
CID 129182133
benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 130270336

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid (CID 129182021) is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)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)OCc1ccccc1.
What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid?
The InChIKey is JFBGJNQSTULCBL-SJORKVTESA-N. The full InChI is InChI=1S/C27H24F3N5O4/c28-15-9-18-19(12-31-22(18)20(29)10-15)24-34-23(26(36)37)21(30)25(35-24)32-16-7-4-8-17(11-16)33-27(38)39-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,16-17,31H,4,7-8,11,13H2,(H,33,38)(H,36,37)(H,32,34,35)/t16-,17+/m1/s1.
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid?
2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid has a molecular weight of 539.51 g/mol, XLogP of 5.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 129182021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).