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

C24H21F3N6O3S — CID 129181907

IUPAC4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3csc(C(=O)O)n3)C2)c1F
InChIInChI=1S/C24H21F3N6O3S/c1-10-18(27)21(33-20(29-10)15-8-28-19-14(15)5-11(25)6-16(19)26)30-12-3-2-4-13(7-12)31-22(34)17-9-37-23(32-17)24(35)36/h5-6,8-9,12-13,28H,2-4,7H2,1H3,(H,31,34)(H,35,36)(H,29,30,33)/t12-,13+/m0/s1
InChIKeyCCMITDFSPGNMFB-QWHCGFSZSA-N
MW530.53 g/mol
LogP4.66
Rot. Bonds6

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

4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 129181907) has the molecular formula C24H21F3N6O3S and a molecular weight of 530.53 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid
PubChem CID129181907
Molecular FormulaC24H21F3N6O3S
Molecular Weight530.53 g/mol
Exact Mass530.13
IUPAC Name4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3csc(C(=O)O)n3)C2)c1F
InChIInChI=1S/C24H21F3N6O3S/c1-10-18(27)21(33-20(29-10)15-8-28-19-14(15)5-11(25)6-16(19)26)30-12-3-2-4-13(7-12)31-22(34)17-9-37-23(32-17)24(35)36/h5-6,8-9,12-13,28H,2-4,7H2,1H3,(H,31,34)(H,35,36)(H,29,30,33)/t12-,13+/m0/s1
InChIKeyCCMITDFSPGNMFB-QWHCGFSZSA-N
XLogP4.66
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid (CID 129181907) is 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid is Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3csc(C(=O)O)n3)C2)c1F.
What is the InChIKey of 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is CCMITDFSPGNMFB-QWHCGFSZSA-N. The full InChI is InChI=1S/C24H21F3N6O3S/c1-10-18(27)21(33-20(29-10)15-8-28-19-14(15)5-11(25)6-16(19)26)30-12-3-2-4-13(7-12)31-22(34)17-9-37-23(32-17)24(35)36/h5-6,8-9,12-13,28H,2-4,7H2,1H3,(H,31,34)(H,35,36)(H,29,30,33)/t12-,13+/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid?
4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 530.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 129181907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).