5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C62H57F4N11O12 — CID 158592982

About 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 158592982) has the molecular formula C62H57F4N11O12 and a molecular weight of 1224.19 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 158592982
• Molecular Formula: C62H57F4N11O12
• Molecular Weight: 1224.19 g/mol
• Exact Mass: 1223.41
• IUPAC Name: 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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)NCc2ccc(F)c(F)c2)nc2c(C(=O)N3CCOCC3)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)cnn12
• InChI: InChI=1S/C31H28F2N6O6.C31H29F2N5O6/c1-16-18-5-7-24(20(18)4-3-19(16)31(43)44)37-29(41)26-13-25(28(40)34-14-17-2-6-22(32)23(33)12-17)36-27-21(15-35-39(26)27)30(42)38-8-10-45-11-9-38;1-15-17-8-10-23(19(17)7-6-18(15)30(43)44-31(2,3)4)37-28(40)25-12-24(36-26-20(29(41)42)14-35-38(25)26)27(39)34-13-16-5-9-21(32)22(33)11-16/h2-4,6,12-13,15,24H,5,7-11,14H2,1H3,(H,34,40)(H,37,41)(H,43,44);5-7,9,11-12,14,23H,8,10,13H2,1-4H3,(H,34,39)(H,37,40)(H,41,42)/t24-;23-/m00/s1
• InChIKey: HURDAQXSTGWPDM-MQBFFKNVSA-N
• XLogP: 7.15
• TPSA: 307.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.19
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 158592982) is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

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

The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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)NCc2ccc(F)c(F)c2)nc2c(C(=O)N3CCOCC3)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)cnn12.

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

The InChIKey is HURDAQXSTGWPDM-MQBFFKNVSA-N. The full InChI is InChI=1S/C31H28F2N6O6.C31H29F2N5O6/c1-16-18-5-7-24(20(18)4-3-19(16)31(43)44)37-29(41)26-13-25(28(40)34-14-17-2-6-22(32)23(33)12-17)36-27-21(15-35-39(26)27)30(42)38-8-10-45-11-9-38;1-15-17-8-10-23(19(17)7-6-18(15)30(43)44-31(2,3)4)37-28(40)25-12-24(36-26-20(29(41)42)14-35-38(25)26)27(39)34-13-16-5-9-21(32)22(33)11-16/h2-4,6,12-13,15,24H,5,7-11,14H2,1H3,(H,34,40)(H,37,41)(H,43,44);5-7,9,11-12,14,23H,8,10,13H2,1-4H3,(H,34,39)(H,37,40)(H,41,42)/t24-;23-/m00/s1.

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

5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 1224.19 g/mol, XLogP of 7.15, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 158592982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).