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

C27H30FN5O4 — CID 59460882

IUPACmethyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[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)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C27H30FN5O4/c1-17-13-18(3-4-19(17)28)15-29-23(34)20-14-21(33-22(32-20)5-12-31-33)24(35)30-16-26-6-9-27(10-7-26,11-8-26)25(36)37-2/h3-5,12-14H,6-11,15-16H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyYORZMRGXGWWLPG-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.35
Rot. Bonds7

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

methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59460882) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[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]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59460882
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Namemethyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[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)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C27H30FN5O4/c1-17-13-18(3-4-19(17)28)15-29-23(34)20-14-21(33-22(32-20)5-12-31-33)24(35)30-16-26-6-9-27(10-7-26,11-8-26)25(36)37-2/h3-5,12-14H,6-11,15-16H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyYORZMRGXGWWLPG-UHFFFAOYSA-N
XLogP3.35
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

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
4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59462802
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461319
3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
CID 159289475
7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588074
5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 160823313
methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59462092
2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid
CID 59462863
7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462597
5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587592

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[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]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59460882) is methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[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]pyrazolo[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]pyrazolo[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)nc4ccnn34)(CC1)CC2.
What is the InChIKey of methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is YORZMRGXGWWLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-17-13-18(3-4-19(17)28)15-29-23(34)20-14-21(33-22(32-20)5-12-31-33)24(35)30-16-26-6-9-27(10-7-26,11-8-26)25(36)37-2/h3-5,12-14H,6-11,15-16H2,1-2H3,(H,29,34)(H,30,35).
What are the key properties of methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59460882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).