methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate

C25H27FN6O4 — CID 59462232

IUPACmethyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)(CC1)C2
InChIInChI=1S/C25H27FN6O4/c1-15-9-16(3-4-17(15)26)11-27-20(33)18-10-19(32-23(31-18)29-14-30-32)21(34)28-13-24-5-7-25(12-24,8-6-24)22(35)36-2/h3-4,9-10,14H,5-8,11-13H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyJKQPRHCHJVQZJX-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.36
Rot. Bonds7

About methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate

methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 59462232) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID59462232
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Namemethyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)(CC1)C2
InChIInChI=1S/C25H27FN6O4/c1-15-9-16(3-4-17(15)26)11-27-20(33)18-10-19(32-23(31-18)29-14-30-32)21(34)28-13-24-5-7-25(12-24,8-6-24)22(35)36-2/h3-4,9-10,14H,5-8,11-13H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyJKQPRHCHJVQZJX-UHFFFAOYSA-N
XLogP2.36
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate (CID 59462232) is methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)(CC1)C2.
What is the InChIKey of methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is JKQPRHCHJVQZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-15-9-16(3-4-17(15)26)11-27-20(33)18-10-19(32-23(31-18)29-14-30-32)21(34)28-13-24-5-7-25(12-24,8-6-24)22(35)36-2/h3-4,9-10,14H,5-8,11-13H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate?
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 59462232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).