[1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid

C26H21ClN6O2 — CID 118431099

IUPAC[1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3nc4c(-c5ccn[nH]5)cc(Cl)nn4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H21ClN6O2/c27-21-15-19(20-11-14-28-31-20)24-29-22(23(33(24)32-21)17-5-2-1-3-6-17)16-7-9-18(10-8-16)26(12-4-13-26)30-25(34)35/h1-3,5-11,14-15,30H,4,12-13H2,(H,28,31)(H,34,35)
InChIKeyAIDMTHAVTSRUHW-UHFFFAOYSA-N
MW484.95 g/mol
LogP5.75
Rot. Bonds5

About [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 118431099) has the molecular formula C26H21ClN6O2 and a molecular weight of 484.95 g/mol. Its IUPAC name is [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID118431099
Molecular FormulaC26H21ClN6O2
Molecular Weight484.95 g/mol
Exact Mass484.14
IUPAC Name[1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3nc4c(-c5ccn[nH]5)cc(Cl)nn4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H21ClN6O2/c27-21-15-19(20-11-14-28-31-20)24-29-22(23(33(24)32-21)17-5-2-1-3-6-17)16-7-9-18(10-8-16)26(12-4-13-26)30-25(34)35/h1-3,5-11,14-15,30H,4,12-13H2,(H,28,31)(H,34,35)
InChIKeyAIDMTHAVTSRUHW-UHFFFAOYSA-N
XLogP5.75
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.95
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid (CID 118431099) is [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(-c3nc4c(-c5ccn[nH]5)cc(Cl)nn4c3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is AIDMTHAVTSRUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O2/c27-21-15-19(20-11-14-28-31-20)24-29-22(23(33(24)32-21)17-5-2-1-3-6-17)16-7-9-18(10-8-16)26(12-4-13-26)30-25(34)35/h1-3,5-11,14-15,30H,4,12-13H2,(H,28,31)(H,34,35).
What are the key properties of [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 484.95 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-chloro-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 118431099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).