tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate

C36H34FN5O4 — CID 66763708

IUPACtert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate
SMILESCc1ccc(C(=O)NC2(c3ccccc3)CC2)cc1-c1cnn2nc(-c3ccc(F)cc3)c(C(=O)N(C)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C36H34FN5O4/c1-22-11-12-24(32(43)39-36(17-18-36)26-9-7-6-8-10-26)19-28(22)25-20-29-30(33(44)41(5)34(45)46-35(2,3)4)31(40-42(29)38-21-25)23-13-15-27(37)16-14-23/h6-16,19-21H,17-18H2,1-5H3,(H,39,43)
InChIKeyXFFSMRSLJSRGMI-UHFFFAOYSA-N
MW619.70 g/mol
LogP6.94
Rot. Bonds6

About tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate

tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate (PubChem CID 66763708) has the molecular formula C36H34FN5O4 and a molecular weight of 619.70 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate
PubChem CID66763708
Molecular FormulaC36H34FN5O4
Molecular Weight619.70 g/mol
Exact Mass619.26
IUPAC Nametert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate
SMILESCc1ccc(C(=O)NC2(c3ccccc3)CC2)cc1-c1cnn2nc(-c3ccc(F)cc3)c(C(=O)N(C)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C36H34FN5O4/c1-22-11-12-24(32(43)39-36(17-18-36)26-9-7-6-8-10-26)19-28(22)25-20-29-30(33(44)41(5)34(45)46-35(2,3)4)31(40-42(29)38-21-25)23-13-15-27(37)16-14-23/h6-16,19-21H,17-18H2,1-5H3,(H,39,43)
InChIKeyXFFSMRSLJSRGMI-UHFFFAOYSA-N
XLogP6.94
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate (CID 66763708) is tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate is Cc1ccc(C(=O)NC2(c3ccccc3)CC2)cc1-c1cnn2nc(-c3ccc(F)cc3)c(C(=O)N(C)C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate?
The InChIKey is XFFSMRSLJSRGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O4/c1-22-11-12-24(32(43)39-36(17-18-36)26-9-7-6-8-10-26)19-28(22)25-20-29-30(33(44)41(5)34(45)46-35(2,3)4)31(40-42(29)38-21-25)23-13-15-27(37)16-14-23/h6-16,19-21H,17-18H2,1-5H3,(H,39,43).
What are the key properties of tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate?
tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate has a molecular weight of 619.70 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorophenyl)-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-b]pyridazine-3-carbonyl]-N-methylcarbamate is sourced from PubChem (CID 66763708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).