(1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C26H19F4N5O5 — CID 90685400

About (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 90685400) has the molecular formula C26H19F4N5O5 and a molecular weight of 557.46 g/mol. Its IUPAC name is (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 90685400
• Molecular Formula: C26H19F4N5O5
• Molecular Weight: 557.46 g/mol
• Exact Mass: 557.13
• IUPAC Name: (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)(F)F)c2)nc2ccnn12
• InChI: InChI=1S/C26H19F4N5O5/c27-17-5-1-13(9-21(17)40-26(28,29)30)12-31-23(36)19-11-20(35-22(33-19)7-8-32-35)24(37)34-18-6-3-14-10-15(25(38)39)2-4-16(14)18/h1-2,4-5,7-11,18H,3,6,12H2,(H,31,36)(H,34,37)(H,38,39)/t18-/m0/s1
• InChIKey: CHRBURGIRUHEIX-SFHVURJKSA-N
• XLogP: 3.81
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 90685400) is (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)(F)F)c2)nc2ccnn12.

What is the InChIKey of (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is CHRBURGIRUHEIX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H19F4N5O5/c27-17-5-1-13(9-21(17)40-26(28,29)30)12-31-23(36)19-11-20(35-22(33-19)7-8-32-35)24(37)34-18-6-3-14-10-15(25(38)39)2-4-16(14)18/h1-2,4-5,7-11,18H,3,6,12H2,(H,31,36)(H,34,37)(H,38,39)/t18-/m0/s1.

What are the key properties of (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 557.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 90685400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).