tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

C48H44F6N10O4 — CID 161026941

IUPACtert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccccc2)nc2c(C(F)(F)F)cnn12.CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccccc2)nc2c(C(F)(F)F)cnn12
InChIInChI=1S/2C24H22F3N5O2/c2*1-23(2,3)34-22(33)31(15-16-8-7-11-28-13-16)20-12-19(17-9-5-4-6-10-17)30-21-18(24(25,26)27)14-29-32(20)21/h2*4-14H,15H2,1-3H3
InChIKeyTZCKNPOANUYGIU-UHFFFAOYSA-N
MW938.93 g/mol
LogP11.50
Rot. Bonds8

About tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 161026941) has the molecular formula C48H44F6N10O4 and a molecular weight of 938.93 g/mol. Its IUPAC name is tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID161026941
Molecular FormulaC48H44F6N10O4
Molecular Weight938.93 g/mol
Exact Mass938.35
IUPAC Nametert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccccc2)nc2c(C(F)(F)F)cnn12.CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccccc2)nc2c(C(F)(F)F)cnn12
InChIInChI=1S/2C24H22F3N5O2/c2*1-23(2,3)34-22(33)31(15-16-8-7-11-28-13-16)20-12-19(17-9-5-4-6-10-17)30-21-18(24(25,26)27)14-29-32(20)21/h2*4-14H,15H2,1-3H3
InChIKeyTZCKNPOANUYGIU-UHFFFAOYSA-N
XLogP11.50
TPSA145.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.93
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (CID 161026941) is tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccccc2)nc2c(C(F)(F)F)cnn12.CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccccc2)nc2c(C(F)(F)F)cnn12.
What is the InChIKey of tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is TZCKNPOANUYGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22F3N5O2/c2*1-23(2,3)34-22(33)31(15-16-8-7-11-28-13-16)20-12-19(17-9-5-4-6-10-17)30-21-18(24(25,26)27)14-29-32(20)21/h2*4-14H,15H2,1-3H3.
What are the key properties of tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 938.93 g/mol, XLogP of 11.50, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 161026941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).