tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate

C29H26FN5O2 — CID 21068491

IUPACtert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccncc1)c1cc(-c2ccccc2F)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C29H26FN5O2/c1-29(2,3)37-28(36)34(19-20-13-15-31-16-14-20)26-17-25(22-11-7-8-12-24(22)30)33-27-23(18-32-35(26)27)21-9-5-4-6-10-21/h4-18H,19H2,1-3H3
InChIKeyNTVYNTWZXMDPMV-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.54
Rot. Bonds5

About tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate

tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate (PubChem CID 21068491) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
PubChem CID21068491
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Nametert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccncc1)c1cc(-c2ccccc2F)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C29H26FN5O2/c1-29(2,3)37-28(36)34(19-20-13-15-31-16-14-20)26-17-25(22-11-7-8-12-24(22)30)33-27-23(18-32-35(26)27)21-9-5-4-6-10-21/h4-18H,19H2,1-3H3
InChIKeyNTVYNTWZXMDPMV-UHFFFAOYSA-N
XLogP6.54
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate (CID 21068491) is tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccncc1)c1cc(-c2ccccc2F)nc2c(-c3ccccc3)cnn12.
What is the InChIKey of tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate?
The InChIKey is NTVYNTWZXMDPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-29(2,3)37-28(36)34(19-20-13-15-31-16-14-20)26-17-25(22-11-7-8-12-24(22)30)33-27-23(18-32-35(26)27)21-9-5-4-6-10-21/h4-18H,19H2,1-3H3.
What are the key properties of tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate?
tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate has a molecular weight of 495.56 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 21068491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).