tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate

C28H34ClFN6O3 — CID 58386269

About tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate (PubChem CID 58386269) has the molecular formula C28H34ClFN6O3 and a molecular weight of 557.07 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 58386269
• Molecular Formula: C28H34ClFN6O3
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.24
• IUPAC Name: tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CC1
• InChI: InChI=1S/C28H34ClFN6O3/c1-27(2,3)39-26(38)34-14-10-28(4,11-15-34)25(37)32-21-17-31-36-13-9-23(33-24(21)36)35-12-5-6-22(35)19-16-18(30)7-8-20(19)29/h7-9,13,16-17,22H,5-6,10-12,14-15H2,1-4H3,(H,32,37)/t22-/m1/s1
• InChIKey: VLRMCQWORAFGDU-JOCHJYFZSA-N
• XLogP: 5.84
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate (CID 58386269) is tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CC1.

What is the InChIKey of tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate?

The InChIKey is VLRMCQWORAFGDU-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34ClFN6O3/c1-27(2,3)39-26(38)34-14-10-28(4,11-15-34)25(37)32-21-17-31-36-13-9-23(33-24(21)36)35-12-5-6-22(35)19-16-18(30)7-8-20(19)29/h7-9,13,16-17,22H,5-6,10-12,14-15H2,1-4H3,(H,32,37)/t22-/m1/s1.

What are the key properties of tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate?

tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 557.07 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58386269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).