tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C31H32FN5O3S — CID 176700440

IUPACtert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C31H32FN5O3S/c1-31(2,3)40-30(39)37-13-4-5-25(37)29(38)34-24-16-21(32)8-9-22(24)27-28-23(11-14-41-28)26(35-36-27)19-6-7-20-17-33-12-10-18(20)15-19/h6-9,11,14-16,25,33H,4-5,10,12-13,17H2,1-3H3,(H,34,38)
InChIKeyZPXAVULOQBHQDB-UHFFFAOYSA-N
MW573.69 g/mol
LogP6.15
Rot. Bonds4

About tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 176700440) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID176700440
Molecular FormulaC31H32FN5O3S
Molecular Weight573.69 g/mol
Exact Mass573.22
IUPAC Nametert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C31H32FN5O3S/c1-31(2,3)40-30(39)37-13-4-5-25(37)29(38)34-24-16-21(32)8-9-22(24)27-28-23(11-14-41-28)26(35-36-27)19-6-7-20-17-33-12-10-18(20)15-19/h6-9,11,14-16,25,33H,4-5,10,12-13,17H2,1-3H3,(H,34,38)
InChIKeyZPXAVULOQBHQDB-UHFFFAOYSA-N
XLogP6.15
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129126341
4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid
CID 132962116
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
CID 174205004
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl 2-[(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 176700440) is tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZPXAVULOQBHQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-31(2,3)40-30(39)37-13-4-5-25(37)29(38)34-24-16-21(32)8-9-22(24)27-28-23(11-14-41-28)26(35-36-27)19-6-7-20-17-33-12-10-18(20)15-19/h6-9,11,14-16,25,33H,4-5,10,12-13,17H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 573.69 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176700440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).