N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H28FN5O5 — CID 135515057

IUPACN-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC
InChIInChI=1S/C25H28FN5O5/c1-14-21(24(33)28-17-9-7-16(26)8-10-17)22(31-25(27-14)29-20(30-31)6-5-11-32)15-12-18(34-2)23(36-4)19(13-15)35-3/h7-10,12-13,22,32H,5-6,11H2,1-4H3,(H,28,33)(H,27,29,30)
InChIKeyXEHOXCRHZVFGAN-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.30
Rot. Bonds9

About N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135515057) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135515057
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC NameN-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC
InChIInChI=1S/C25H28FN5O5/c1-14-21(24(33)28-17-9-7-16(26)8-10-17)22(31-25(27-14)29-20(30-31)6-5-11-32)15-12-18(34-2)23(36-4)19(13-15)35-3/h7-10,12-13,22,32H,5-6,11H2,1-4H3,(H,28,33)(H,27,29,30)
InChIKeyXEHOXCRHZVFGAN-UHFFFAOYSA-N
XLogP3.30
TPSA119.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135515057) is N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC.
What is the InChIKey of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XEHOXCRHZVFGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-14-21(24(33)28-17-9-7-16(26)8-10-17)22(31-25(27-14)29-20(30-31)6-5-11-32)15-12-18(34-2)23(36-4)19(13-15)35-3/h7-10,12-13,22,32H,5-6,11H2,1-4H3,(H,28,33)(H,27,29,30).
What are the key properties of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135515057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).