tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C31H32FN5O4 — CID 59460927

About tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59460927) has the molecular formula C31H32FN5O4 and a molecular weight of 557.63 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 59460927
• Molecular Formula: C31H32FN5O4
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.24
• IUPAC Name: tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3nccc3n2)ccc1F
• InChI: InChI=1S/C31H32FN5O4/c1-17-14-19(6-10-23(17)32)16-33-28(38)25-15-26(37-27(35-25)12-13-34-37)29(39)36-24-11-9-20-18(2)21(7-8-22(20)24)30(40)41-31(3,4)5/h6-8,10,12-15,24H,9,11,16H2,1-5H3,(H,33,38)(H,36,39)/t24-/m0/s1
• InChIKey: NKKCJYXRCKCNTI-DEOSSOPVSA-N
• XLogP: 4.79
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59460927) is tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3nccc3n2)ccc1F.

What is the InChIKey of tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is NKKCJYXRCKCNTI-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32FN5O4/c1-17-14-19(6-10-23(17)32)16-33-28(38)25-15-26(37-27(35-25)12-13-34-37)29(39)36-24-11-9-20-18(2)21(7-8-22(20)24)30(40)41-31(3,4)5/h6-8,10,12-15,24H,9,11,16H2,1-5H3,(H,33,38)(H,36,39)/t24-/m0/s1.

What are the key properties of tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 557.63 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59460927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).