5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H27ClF2N6O5S — CID 59460814

IUPAC5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCS(=O)(=O)NC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C26H27ClF2N6O5S/c1-41(39,40)34-24(38)26-7-4-25(5-8-26,6-9-26)14-31-23(37)20-11-19(33-21-18(29)13-32-35(20)21)22(36)30-12-15-2-3-17(28)16(27)10-15/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,30,36)(H,31,37)(H,34,38)
InChIKeyQHWCUBYRKFJBSC-UHFFFAOYSA-N
MW609.06 g/mol
LogP2.74
Rot. Bonds8

About 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460814) has the molecular formula C26H27ClF2N6O5S and a molecular weight of 609.06 g/mol. Its IUPAC name is 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460814
Molecular FormulaC26H27ClF2N6O5S
Molecular Weight609.06 g/mol
Exact Mass608.14
IUPAC Name5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCS(=O)(=O)NC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C26H27ClF2N6O5S/c1-41(39,40)34-24(38)26-7-4-25(5-8-26,6-9-26)14-31-23(37)20-11-19(33-21-18(29)13-32-35(20)21)22(36)30-12-15-2-3-17(28)16(27)10-15/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,30,36)(H,31,37)(H,34,38)
InChIKeyQHWCUBYRKFJBSC-UHFFFAOYSA-N
XLogP2.74
TPSA151.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.06
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460814) is 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CS(=O)(=O)NC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is QHWCUBYRKFJBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N6O5S/c1-41(39,40)34-24(38)26-7-4-25(5-8-26,6-9-26)14-31-23(37)20-11-19(33-21-18(29)13-32-35(20)21)22(36)30-12-15-2-3-17(28)16(27)10-15/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,30,36)(H,31,37)(H,34,38).
What are the key properties of 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 609.06 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).