tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C28H29ClFN5O2 — CID 70993663

IUPACtert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1F)c1cc(-c2ccc(N3CCCC3)cc2)nc2ccnn12
InChIInChI=1S/C28H29ClFN5O2/c1-28(2,3)37-27(36)34(18-20-6-9-21(29)16-23(20)30)26-17-24(32-25-12-13-31-35(25)26)19-7-10-22(11-8-19)33-14-4-5-15-33/h6-13,16-17H,4-5,14-15,18H2,1-3H3
InChIKeyPUDFAJLILXNXSL-UHFFFAOYSA-N
MW522.02 g/mol
LogP6.73
Rot. Bonds5

About tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 70993663) has the molecular formula C28H29ClFN5O2 and a molecular weight of 522.02 g/mol. Its IUPAC name is tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID70993663
Molecular FormulaC28H29ClFN5O2
Molecular Weight522.02 g/mol
Exact Mass521.20
IUPAC Nametert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1F)c1cc(-c2ccc(N3CCCC3)cc2)nc2ccnn12
InChIInChI=1S/C28H29ClFN5O2/c1-28(2,3)37-27(36)34(18-20-6-9-21(29)16-23(20)30)26-17-24(32-25-12-13-31-35(25)26)19-7-10-22(11-8-19)33-14-4-5-15-33/h6-13,16-17H,4-5,14-15,18H2,1-3H3
InChIKeyPUDFAJLILXNXSL-UHFFFAOYSA-N
XLogP6.73
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 70993663) is tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1F)c1cc(-c2ccc(N3CCCC3)cc2)nc2ccnn12.
What is the InChIKey of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is PUDFAJLILXNXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O2/c1-28(2,3)37-27(36)34(18-20-6-9-21(29)16-23(20)30)26-17-24(32-25-12-13-31-35(25)26)19-7-10-22(11-8-19)33-14-4-5-15-33/h6-13,16-17H,4-5,14-15,18H2,1-3H3.
What are the key properties of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 522.02 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 70993663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).