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

C67H52Cl2F4N12O10 — CID 158698933

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

(1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 158698933) has the molecular formula C67H52Cl2F4N12O10 and a molecular weight of 1332.12 g/mol. Its IUPAC name is (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 158698933
• Molecular Formula: C67H52Cl2F4N12O10
• Molecular Weight: 1332.12 g/mol
• Exact Mass: 1330.32
• IUPAC Name: (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3cccc(Cl)c3)cnn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3cccc(Cl)c3)cnn12
• InChI: InChI=1S/C34H27ClF2N6O5.C33H25ClF2N6O5/c1-17-21-9-11-27(23(21)8-7-22(17)34(47)48-2)42-33(46)29-14-28(32(45)38-15-18-6-10-25(36)26(37)12-18)41-30-24(16-39-43(29)30)31(44)40-20-5-3-4-19(35)13-20;1-16-20-8-10-26(22(20)7-6-21(16)33(46)47)41-32(45)28-13-27(31(44)37-14-17-5-9-24(35)25(36)11-17)40-29-23(15-38-42(28)29)30(43)39-19-4-2-3-18(34)12-19/h3-8,10,12-14,16,27H,9,11,15H2,1-2H3,(H,38,45)(H,40,44)(H,42,46);2-7,9,11-13,15,26H,8,10,14H2,1H3,(H,37,44)(H,39,43)(H,41,45)(H,46,47)/t27-;26-/m00/s1
• InChIKey: IHHDKLCLYXOLHX-VCAQKYALSA-N
• XLogP: 10.62
• TPSA: 298.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1332.12
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 158698933) is (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

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

The canonical SMILES for (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3cccc(Cl)c3)cnn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3cccc(Cl)c3)cnn12.

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

The InChIKey is IHHDKLCLYXOLHX-VCAQKYALSA-N. The full InChI is InChI=1S/C34H27ClF2N6O5.C33H25ClF2N6O5/c1-17-21-9-11-27(23(21)8-7-22(17)34(47)48-2)42-33(46)29-14-28(32(45)38-15-18-6-10-25(36)26(37)12-18)41-30-24(16-39-43(29)30)31(44)40-20-5-3-4-19(35)13-20;1-16-20-8-10-26(22(20)7-6-21(16)33(46)47)41-32(45)28-13-27(31(44)37-14-17-5-9-24(35)25(36)11-17)40-29-23(15-38-42(28)29)30(43)39-19-4-2-3-18(34)12-19/h3-8,10,12-14,16,27H,9,11,15H2,1-2H3,(H,38,45)(H,40,44)(H,42,46);2-7,9,11-13,15,26H,8,10,14H2,1H3,(H,37,44)(H,39,43)(H,41,45)(H,46,47)/t27-;26-/m00/s1.

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

(1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 1332.12 g/mol, XLogP of 10.62, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[3-[(3-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 158698933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).