(1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C32H28FN7O6 — CID 59462817

About (1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59462817) has the molecular formula C32H28FN7O6 and a molecular weight of 625.62 g/mol. Its IUPAC name is (1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]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-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59462817
• Molecular Formula: C32H28FN7O6
• Molecular Weight: 625.62 g/mol
• Exact Mass: 625.21
• IUPAC Name: (1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: CNc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4nccc4n3)ccc2F)c(=O)c1=O
• InChI: InChI=1S/C32H28FN7O6/c1-15-18-6-8-22(20(18)5-4-19(15)32(45)46)39-31(44)24-12-23(38-25-9-10-37-40(24)25)30(43)36-13-16-3-7-21(33)17(11-16)14-35-27-26(34-2)28(41)29(27)42/h3-5,7,9-12,22,34-35H,6,8,13-14H2,1-2H3,(H,36,43)(H,39,44)(H,45,46)/t22-/m0/s1
• InChIKey: XKPQQNHLZDFWFK-QFIPXVFZSA-N
• XLogP: 2.47
• TPSA: 183.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.62
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]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-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462817) is (1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]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-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]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-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is CNc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4nccc4n3)ccc2F)c(=O)c1=O.

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

The InChIKey is XKPQQNHLZDFWFK-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H28FN7O6/c1-15-18-6-8-22(20(18)5-4-19(15)32(45)46)39-31(44)24-12-23(38-25-9-10-37-40(24)25)30(43)36-13-16-3-7-21(33)17(11-16)14-35-27-26(34-2)28(41)29(27)42/h3-5,7,9-12,22,34-35H,6,8,13-14H2,1-2H3,(H,36,43)(H,39,44)(H,45,46)/t22-/m0/s1.

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

(1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 625.62 g/mol, XLogP of 2.47, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59462817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).