methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C31H25F2N5O4S — CID 59461591

About methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461591) has the molecular formula C31H25F2N5O4S and a molecular weight of 601.64 g/mol. Its IUPAC name is methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 59461591
• Molecular Formula: C31H25F2N5O4S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.16
• IUPAC Name: methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[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(-c3cccs3)cnn12
• InChI: InChI=1S/C31H25F2N5O4S/c1-16-18-8-10-24(20(18)7-6-19(16)31(41)42-2)37-30(40)26-13-25(29(39)34-14-17-5-9-22(32)23(33)12-17)36-28-21(15-35-38(26)28)27-4-3-11-43-27/h3-7,9,11-13,15,24H,8,10,14H2,1-2H3,(H,34,39)(H,37,40)/t24-/m0/s1
• InChIKey: UEVNYNAYIHLBJG-DEOSSOPVSA-N
• XLogP: 5.18
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461591) is methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[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(-c3cccs3)cnn12.

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

The InChIKey is UEVNYNAYIHLBJG-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H25F2N5O4S/c1-16-18-8-10-24(20(18)7-6-19(16)31(41)42-2)37-30(40)26-13-25(29(39)34-14-17-5-9-22(32)23(33)12-17)36-28-21(15-35-38(26)28)27-4-3-11-43-27/h3-7,9,11-13,15,24H,8,10,14H2,1-2H3,(H,34,39)(H,37,40)/t24-/m0/s1.

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

methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 601.64 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).