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

C33H27F2N7O5 — CID 58916646

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

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916646) has the molecular formula C33H27F2N7O5 and a molecular weight of 639.62 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)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-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 58916646
• Molecular Formula: C33H27F2N7O5
• Molecular Weight: 639.62 g/mol
• Exact Mass: 639.20
• IUPAC Name: (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)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(NC(=O)Nc3ccccc3)cnn12
• InChI: InChI=1S/C33H27F2N7O5/c1-17-20-10-12-25(22(20)9-8-21(17)32(45)46)40-31(44)28-14-26(30(43)36-15-18-7-11-23(34)24(35)13-18)39-29-27(16-37-42(28)29)41-33(47)38-19-5-3-2-4-6-19/h2-9,11,13-14,16,25H,10,12,15H2,1H3,(H,36,43)(H,40,44)(H,45,46)(H2,38,41,47)/t25-/m0/s1
• InChIKey: XZJFEJBFDUUUDF-VWLOTQADSA-N
• XLogP: 5.01
• TPSA: 166.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)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-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916646) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)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-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)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-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)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(NC(=O)Nc3ccccc3)cnn12.

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

The InChIKey is XZJFEJBFDUUUDF-VWLOTQADSA-N. The full InChI is InChI=1S/C33H27F2N7O5/c1-17-20-10-12-25(22(20)9-8-21(17)32(45)46)40-31(44)28-14-26(30(43)36-15-18-7-11-23(34)24(35)13-18)39-29-27(16-37-42(28)29)41-33(47)38-19-5-3-2-4-6-19/h2-9,11,13-14,16,25H,10,12,15H2,1H3,(H,36,43)(H,40,44)(H,45,46)(H2,38,41,47)/t25-/m0/s1.

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

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 639.62 g/mol, XLogP of 5.01, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).