methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate

C27H29FN6O5 — CID 59462538

IUPACmethyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(NC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)C(N)=O)(CC1)CC2
InChIInChI=1S/C27H29FN6O5/c1-39-25(38)27-10-7-26(8-11-27,9-12-27)21(22(29)35)33-24(37)19-14-18(32-20-6-13-31-34(19)20)23(36)30-15-16-2-4-17(28)5-3-16/h2-6,13-14,21H,7-12,15H2,1H3,(H2,29,35)(H,30,36)(H,33,37)
InChIKeyDPFBXGYVGZPVLG-UHFFFAOYSA-N
MW536.56 g/mol
LogP1.90
Rot. Bonds8

About methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59462538) has the molecular formula C27H29FN6O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59462538
Molecular FormulaC27H29FN6O5
Molecular Weight536.56 g/mol
Exact Mass536.22
IUPAC Namemethyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(NC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)C(N)=O)(CC1)CC2
InChIInChI=1S/C27H29FN6O5/c1-39-25(38)27-10-7-26(8-11-27,9-12-27)21(22(29)35)33-24(37)19-14-18(32-20-6-13-31-34(19)20)23(36)30-15-16-2-4-17(28)5-3-16/h2-6,13-14,21H,7-12,15H2,1H3,(H2,29,35)(H,30,36)(H,33,37)
InChIKeyDPFBXGYVGZPVLG-UHFFFAOYSA-N
XLogP1.90
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59462538) is methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(C(NC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)C(N)=O)(CC1)CC2.
What is the InChIKey of methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is DPFBXGYVGZPVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5/c1-39-25(38)27-10-7-26(8-11-27,9-12-27)21(22(29)35)33-24(37)19-14-18(32-20-6-13-31-34(19)20)23(36)30-15-16-2-4-17(28)5-3-16/h2-6,13-14,21H,7-12,15H2,1H3,(H2,29,35)(H,30,36)(H,33,37).
What are the key properties of methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59462538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).