methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C26H29FN6O4 — CID 59460954

IUPACmethyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)(CC1)CC2
InChIInChI=1S/C26H29FN6O4/c1-16-11-17(3-4-18(16)27)13-28-21(34)19-12-20(33-24(32-19)30-15-31-33)22(35)29-14-25-5-8-26(9-6-25,10-7-25)23(36)37-2/h3-4,11-12,15H,5-10,13-14H2,1-2H3,(H,28,34)(H,29,35)
InChIKeyBKZINUDVPYGVRH-UHFFFAOYSA-N
MW508.55 g/mol
LogP2.75
Rot. Bonds7

About methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59460954) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 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[2.2.2]octane-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[2.2.2]octane-1-carboxylate
PubChem CID59460954
Molecular FormulaC26H29FN6O4
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Namemethyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)(CC1)CC2
InChIInChI=1S/C26H29FN6O4/c1-16-11-17(3-4-18(16)27)13-28-21(34)19-12-20(33-24(32-19)30-15-31-33)22(35)29-14-25-5-8-26(9-6-25,10-7-25)23(36)37-2/h3-4,11-12,15H,5-10,13-14H2,1-2H3,(H,28,34)(H,29,35)
InChIKeyBKZINUDVPYGVRH-UHFFFAOYSA-N
XLogP2.75
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.75
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[2.2.2]octane-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[2.2.2]octane-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[2.2.2]octane-1-carboxylate (CID 59460954) is methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-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[2.2.2]octane-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[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)(CC1)CC2.
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[2.2.2]octane-1-carboxylate?
The InChIKey is BKZINUDVPYGVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-16-11-17(3-4-18(16)27)13-28-21(34)19-12-20(33-24(32-19)30-15-31-33)22(35)29-14-25-5-8-26(9-6-25,10-7-25)23(36)37-2/h3-4,11-12,15H,5-10,13-14H2,1-2H3,(H,28,34)(H,29,35).
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[2.2.2]octane-1-carboxylate?
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 2.75, 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[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59460954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).