1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C24H20F3N7O3 — CID 90975055

IUPAC1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCn1nc(NC2CCc3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21
InChIInChI=1S/C24H20F3N7O3/c1-34-20-18(21(33-34)32-16-5-3-13-9-14(23(36)37)2-4-15(13)16)30-11-31-19(20)22(35)29-10-12-6-7-28-17(8-12)24(25,26)27/h2,4,6-9,11,16H,3,5,10H2,1H3,(H,29,35)(H,32,33)(H,36,37)
InChIKeyZXXGCAGBRHXFOB-UHFFFAOYSA-N
MW511.46 g/mol
LogP3.50
Rot. Bonds6

About 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 90975055) has the molecular formula C24H20F3N7O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID90975055
Molecular FormulaC24H20F3N7O3
Molecular Weight511.46 g/mol
Exact Mass511.16
IUPAC Name1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCn1nc(NC2CCc3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21
InChIInChI=1S/C24H20F3N7O3/c1-34-20-18(21(33-34)32-16-5-3-13-9-14(23(36)37)2-4-15(13)16)30-11-31-19(20)22(35)29-10-12-6-7-28-17(8-12)24(25,26)27/h2,4,6-9,11,16H,3,5,10H2,1H3,(H,29,35)(H,32,33)(H,36,37)
InChIKeyZXXGCAGBRHXFOB-UHFFFAOYSA-N
XLogP3.50
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

5-{2-(Ethylcarbamoyl)-4-[3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]-1h-Pyrrolo[2,3-B]pyridin-5-Yl}pyridine-3-Carboxylic Acid
CID 57411983
4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
5-[2-(propylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705686
5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705687
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
(S)-2-methyl-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525712
US9862707, Example 40
CID 118408682
US9862707, Example 3
CID 118408743
US9822124, Example 81
CID 118644356
US10246456, Example 51
CID 118664679
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609284

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 90975055) is 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cn1nc(NC2CCc3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21.
What is the InChIKey of 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ZXXGCAGBRHXFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O3/c1-34-20-18(21(33-34)32-16-5-3-13-9-14(23(36)37)2-4-15(13)16)30-11-31-19(20)22(35)29-10-12-6-7-28-17(8-12)24(25,26)27/h2,4,6-9,11,16H,3,5,10H2,1H3,(H,29,35)(H,32,33)(H,36,37).
What are the key properties of 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 511.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 90975055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).