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

C27H23F3N6O4 — CID 143343772

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

(1S)-1-[[5-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 143343772) has the molecular formula C27H23F3N6O4 and a molecular weight of 552.51 g/mol. Its IUPAC name is (1S)-1-[[5-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[5-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 143343772
• Molecular Formula: C27H23F3N6O4
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.17
• IUPAC Name: (1S)-1-[[5-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[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)NCc2ccnc(C(C)(F)F)c2)nc2c(F)cnn12
• InChI: InChI=1S/C27H23F3N6O4/c1-13-15-5-6-19(17(15)4-3-16(13)26(39)40)35-25(38)21-10-20(34-23-18(28)12-33-36(21)23)24(37)32-11-14-7-8-31-22(9-14)27(2,29)30/h3-4,7-10,12,19H,5-6,11H2,1-2H3,(H,32,37)(H,35,38)(H,39,40)/t19-/m0/s1
• InChIKey: GWLWSJITCNOCPF-IBGZPJMESA-N
• XLogP: 3.73
• TPSA: 138.58 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	552.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[[5-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 143343772) is (1S)-1-[[5-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[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-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[5-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[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)NCc2ccnc(C(C)(F)F)c2)nc2c(F)cnn12.

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

The InChIKey is GWLWSJITCNOCPF-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23F3N6O4/c1-13-15-5-6-19(17(15)4-3-16(13)26(39)40)35-25(38)21-10-20(34-23-18(28)12-33-36(21)23)24(37)32-11-14-7-8-31-22(9-14)27(2,29)30/h3-4,7-10,12,19H,5-6,11H2,1-2H3,(H,32,37)(H,35,38)(H,39,40)/t19-/m0/s1.

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

(1S)-1-[[5-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 552.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[[2-(1,1-difluoroethyl)-4-pyridinyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 143343772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).