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

C26H21F2N5O4 — CID 12001168

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

(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12001168) has the molecular formula C26H21F2N5O4 and a molecular weight of 505.48 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 12001168
• Molecular Formula: C26H21F2N5O4
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.16
• IUPAC Name: (1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cc(F)cc(F)c2)nc2ccnn12
• InChI: InChI=1S/C26H21F2N5O4/c1-13-17-4-5-20(19(17)3-2-18(13)26(36)37)32-25(35)22-11-21(31-23-6-7-30-33(22)23)24(34)29-12-14-8-15(27)10-16(28)9-14/h2-3,6-11,20H,4-5,12H2,1H3,(H,29,34)(H,32,35)(H,36,37)/t20-/m0/s1
• InChIKey: SHIYLNYMXDKDIP-FQEVSTJZSA-N
• XLogP: 3.36
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12001168) is (1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

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

The canonical SMILES for (1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cc(F)cc(F)c2)nc2ccnn12.

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

The InChIKey is SHIYLNYMXDKDIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21F2N5O4/c1-13-17-4-5-20(19(17)3-2-18(13)26(36)37)32-25(35)22-11-21(31-23-6-7-30-33(22)23)24(34)29-12-14-8-15(27)10-16(28)9-14/h2-3,6-11,20H,4-5,12H2,1H3,(H,29,34)(H,32,35)(H,36,37)/t20-/m0/s1.

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

(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 505.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12001168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).