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

C26H21F2N5O5 — CID 12000900

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

(1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12000900) has the molecular formula C26H21F2N5O5 and a molecular weight of 521.48 g/mol. Its IUPAC name is (1S)-1-[[5-[[3-(difluoromethoxy)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-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 12000900
• Molecular Formula: C26H21F2N5O5
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.15
• IUPAC Name: (1S)-1-[[5-[[3-(difluoromethoxy)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)NCc2cccc(OC(F)F)c2)nc2ccnn12
• InChI: InChI=1S/C26H21F2N5O5/c27-26(28)38-17-3-1-2-14(10-17)13-29-23(34)20-12-21(33-22(31-20)8-9-30-33)24(35)32-19-7-5-15-11-16(25(36)37)4-6-18(15)19/h1-4,6,8-12,19,26H,5,7,13H2,(H,29,34)(H,32,35)(H,36,37)/t19-/m0/s1
• InChIKey: RQFPZHPZFXRYFX-IBGZPJMESA-N
• XLogP: 3.38
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[[3-(difluoromethoxy)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-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12000900) is (1S)-1-[[5-[[3-(difluoromethoxy)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-[[3-(difluoromethoxy)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-[[3-(difluoromethoxy)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)NCc2cccc(OC(F)F)c2)nc2ccnn12.

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

The InChIKey is RQFPZHPZFXRYFX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F2N5O5/c27-26(28)38-17-3-1-2-14(10-17)13-29-23(34)20-12-21(33-22(31-20)8-9-30-33)24(35)32-19-7-5-15-11-16(25(36)37)4-6-18(15)19/h1-4,6,8-12,19,26H,5,7,13H2,(H,29,34)(H,32,35)(H,36,37)/t19-/m0/s1.

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

(1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 521.48 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12000900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).