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

C27H33ClFN7O3 — CID 67329868

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

tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 67329868) has the molecular formula C27H33ClFN7O3 and a molecular weight of 558.06 g/mol. Its IUPAC name is tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 67329868
• Molecular Formula: C27H33ClFN7O3
• Molecular Weight: 558.06 g/mol
• Exact Mass: 557.23
• IUPAC Name: tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
• SMILES: CC1CN(C(=O)Nc2cnn3ccc(N4CCCC4c4cc(F)ccc4Cl)nc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H33ClFN7O3/c1-17-16-33(12-13-34(17)26(38)39-27(2,3)4)25(37)31-21-15-30-36-11-9-23(32-24(21)36)35-10-5-6-22(35)19-14-18(29)7-8-20(19)28/h7-9,11,14-15,17,22H,5-6,10,12-13,16H2,1-4H3,(H,31,37)
• InChIKey: YDSSRLPFUPXRJH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.06
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (CID 67329868) is tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is CC1CN(C(=O)Nc2cnn3ccc(N4CCCC4c4cc(F)ccc4Cl)nc23)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is YDSSRLPFUPXRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7O3/c1-17-16-33(12-13-34(17)26(38)39-27(2,3)4)25(37)31-21-15-30-36-11-9-23(32-24(21)36)35-10-5-6-22(35)19-14-18(29)7-8-20(19)28/h7-9,11,14-15,17,22H,5-6,10,12-13,16H2,1-4H3,(H,31,37).

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

tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 558.06 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67329868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).