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

C25H25F2N5O4 — CID 70852338

IUPACmethyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC=C(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3c(F)cnn23)CC1
InChIInChI=1S/C25H25F2N5O4/c1-25(24(35)36-2)9-7-16(8-10-25)13-29-23(34)20-11-19(31-21-18(27)14-30-32(20)21)22(33)28-12-15-3-5-17(26)6-4-15/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyJBTIJPRDTKKICA-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.96
Rot. Bonds7

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

methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate (PubChem CID 70852338) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate
PubChem CID70852338
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC Namemethyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC=C(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3c(F)cnn23)CC1
InChIInChI=1S/C25H25F2N5O4/c1-25(24(35)36-2)9-7-16(8-10-25)13-29-23(34)20-11-19(31-21-18(27)14-30-32(20)21)22(33)28-12-15-3-5-17(26)6-4-15/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyJBTIJPRDTKKICA-UHFFFAOYSA-N
XLogP2.96
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate (CID 70852338) is methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate is COC(=O)C1(C)CC=C(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3c(F)cnn23)CC1.
What is the InChIKey of methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is JBTIJPRDTKKICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-25(24(35)36-2)9-7-16(8-10-25)13-29-23(34)20-11-19(31-21-18(27)14-30-32(20)21)22(33)28-12-15-3-5-17(26)6-4-15/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate?
methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 70852338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).