tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate

C31H30ClN5O2 — CID 161025126

IUPACtert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(C5=NCC=C5)cc(Cl)nn4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C31H30ClN5O2/c1-30(2,3)39-29(38)35-31(16-8-17-31)22-14-12-20(13-15-22)26-27(21-9-5-4-6-10-21)37-28(34-26)23(19-25(32)36-37)24-11-7-18-33-24/h4-7,9-15,19H,8,16-18H2,1-3H3,(H,35,38)
InChIKeyTYWNGRCYMKEHET-UHFFFAOYSA-N
MW540.07 g/mol
LogP6.98
Rot. Bonds5

About tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate (PubChem CID 161025126) has the molecular formula C31H30ClN5O2 and a molecular weight of 540.07 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate
PubChem CID161025126
Molecular FormulaC31H30ClN5O2
Molecular Weight540.07 g/mol
Exact Mass539.21
IUPAC Nametert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(C5=NCC=C5)cc(Cl)nn4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C31H30ClN5O2/c1-30(2,3)39-29(38)35-31(16-8-17-31)22-14-12-20(13-15-22)26-27(21-9-5-4-6-10-21)37-28(34-26)23(19-25(32)36-37)24-11-7-18-33-24/h4-7,9-15,19H,8,16-18H2,1-3H3,(H,35,38)
InChIKeyTYWNGRCYMKEHET-UHFFFAOYSA-N
XLogP6.98
TPSA80.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
CID 86716498
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
CID 160930040
[1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid
CID 118431099
tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
CID 118473737
tert-butyl N-[1-[4-(7-bromo-3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 66665545
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-(3-phenyl-7-pyrazol-1-ylimidazo[1,2-a]pyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 66665928
tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
CID 66665421
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 66665070
tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 67991217
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
CID 66665427

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate (CID 161025126) is tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(C5=NCC=C5)cc(Cl)nn4c3-c3ccccc3)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is TYWNGRCYMKEHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O2/c1-30(2,3)39-29(38)35-31(16-8-17-31)22-14-12-20(13-15-22)26-27(21-9-5-4-6-10-21)37-28(34-26)23(19-25(32)36-37)24-11-7-18-33-24/h4-7,9-15,19H,8,16-18H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 540.07 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 161025126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).