methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate

C24H24FN5O4 — CID 70947842

IUPACmethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC=C(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3ccnn23)CC1
InChIInChI=1S/C24H24FN5O4/c1-24(23(33)34-2)10-7-17(8-11-24)28-22(32)19-13-18(29-20-9-12-27-30(19)20)21(31)26-14-15-3-5-16(25)6-4-15/h3-7,9,12-13H,8,10-11,14H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyDCQCUHCYRDRFLE-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.78
Rot. Bonds6

About methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate

methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate (PubChem CID 70947842) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate
PubChem CID70947842
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Namemethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC=C(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3ccnn23)CC1
InChIInChI=1S/C24H24FN5O4/c1-24(23(33)34-2)10-7-17(8-11-24)28-22(32)19-13-18(29-20-9-12-27-30(19)20)21(31)26-14-15-3-5-16(25)6-4-15/h3-7,9,12-13H,8,10-11,14H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyDCQCUHCYRDRFLE-UHFFFAOYSA-N
XLogP2.78
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate (CID 70947842) is methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate is COC(=O)C1(C)CC=C(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3ccnn23)CC1.
What is the InChIKey of methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is DCQCUHCYRDRFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-24(23(33)34-2)10-7-17(8-11-24)28-22(32)19-13-18(29-20-9-12-27-30(19)20)21(31)26-14-15-3-5-16(25)6-4-15/h3-7,9,12-13H,8,10-11,14H2,1-2H3,(H,26,31)(H,28,32).
What are the key properties of methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate?
methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 70947842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).