6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid

C25H21F3N6O3 — CID 130303864

IUPAC6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)n1
InChIInChI=1S/C25H21F3N6O3/c26-12-7-15-16(10-29-21(15)17(27)8-12)22-30-11-18(28)23(34-22)31-13-3-1-4-14(9-13)32-24(35)19-5-2-6-20(33-19)25(36)37/h2,5-8,10-11,13-14,29H,1,3-4,9H2,(H,32,35)(H,36,37)(H,30,31,34)/t13-,14+/m0/s1
InChIKeyIUTUOSQJDAECKO-UONOGXRCSA-N
MW510.48 g/mol
LogP4.29
Rot. Bonds6

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

6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 130303864) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is 6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID130303864
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC Name6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)n1
InChIInChI=1S/C25H21F3N6O3/c26-12-7-15-16(10-29-21(15)17(27)8-12)22-30-11-18(28)23(34-22)31-13-3-1-4-14(9-13)32-24(35)19-5-2-6-20(33-19)25(36)37/h2,5-8,10-11,13-14,29H,1,3-4,9H2,(H,32,35)(H,36,37)(H,30,31,34)/t13-,14+/m0/s1
InChIKeyIUTUOSQJDAECKO-UONOGXRCSA-N
XLogP4.29
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid (CID 130303864) is 6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)n1.
What is the InChIKey of 6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is IUTUOSQJDAECKO-UONOGXRCSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c26-12-7-15-16(10-29-21(15)17(27)8-12)22-30-11-18(28)23(34-22)31-13-3-1-4-14(9-13)32-24(35)19-5-2-6-20(33-19)25(36)37/h2,5-8,10-11,13-14,29H,1,3-4,9H2,(H,32,35)(H,36,37)(H,30,31,34)/t13-,14+/m0/s1.
What are the key properties of 6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid?
6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 510.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 130303864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).