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

C30H29ClFN5O4 — CID 59461560

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

tert-butyl (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461560) has the molecular formula C30H29ClFN5O4 and a molecular weight of 578.04 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 59461560
• Molecular Formula: C30H29ClFN5O4
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.19
• IUPAC Name: tert-butyl (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nccc2n1
• InChI: InChI=1S/C30H29ClFN5O4/c1-16-18-8-10-23(20(18)7-6-19(16)29(40)41-30(2,3)4)36-27(38)24-14-25(37-26(35-24)11-12-34-37)28(39)33-15-17-5-9-22(32)21(31)13-17/h5-7,9,11-14,23H,8,10,15H2,1-4H3,(H,33,39)(H,36,38)/t23-/m0/s1
• InChIKey: FNGPQZLASKOJQG-QHCPKHFHSA-N
• XLogP: 5.13
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461560) is tert-butyl (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

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

The canonical SMILES for tert-butyl (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nccc2n1.

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

The InChIKey is FNGPQZLASKOJQG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29ClFN5O4/c1-16-18-8-10-23(20(18)7-6-19(16)29(40)41-30(2,3)4)36-27(38)24-14-25(37-26(35-24)11-12-34-37)28(39)33-15-17-5-9-22(32)21(31)13-17/h5-7,9,11-14,23H,8,10,15H2,1-4H3,(H,33,39)(H,36,38)/t23-/m0/s1.

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

tert-butyl (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 578.04 g/mol, XLogP of 5.13, 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-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).