5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H27ClFN7O3 — CID 12001613

IUPAC5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCNC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ncnn34)(CC1)CC2
InChIInChI=1S/C25H27ClFN7O3/c1-28-22(37)25-7-4-24(5-8-25,6-9-25)13-30-21(36)19-11-18(33-23-31-14-32-34(19)23)20(35)29-12-15-2-3-17(27)16(26)10-15/h2-3,10-11,14H,4-9,12-13H2,1H3,(H,28,37)(H,29,35)(H,30,36)
InChIKeyYIXBRZUWKPIDJY-UHFFFAOYSA-N
MW527.99 g/mol
LogP2.66
Rot. Bonds7

About 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 12001613) has the molecular formula C25H27ClFN7O3 and a molecular weight of 527.99 g/mol. Its IUPAC name is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID12001613
Molecular FormulaC25H27ClFN7O3
Molecular Weight527.99 g/mol
Exact Mass527.18
IUPAC Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCNC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ncnn34)(CC1)CC2
InChIInChI=1S/C25H27ClFN7O3/c1-28-22(37)25-7-4-24(5-8-25,6-9-25)13-30-21(36)19-11-18(33-23-31-14-32-34(19)23)20(35)29-12-15-2-3-17(27)16(26)10-15/h2-3,10-11,14H,4-9,12-13H2,1H3,(H,28,37)(H,29,35)(H,30,36)
InChIKeyYIXBRZUWKPIDJY-UHFFFAOYSA-N
XLogP2.66
TPSA130.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 12001613) is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CNC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ncnn34)(CC1)CC2.
What is the InChIKey of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is YIXBRZUWKPIDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O3/c1-28-22(37)25-7-4-24(5-8-25,6-9-25)13-30-21(36)19-11-18(33-23-31-14-32-34(19)23)20(35)29-12-15-2-3-17(27)16(26)10-15/h2-3,10-11,14H,4-9,12-13H2,1H3,(H,28,37)(H,29,35)(H,30,36).
What are the key properties of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 527.99 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 12001613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).