1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C30H29F3N8O3S — CID 57387666

IUPAC1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(S(=O)(=O)Cc6ccccc6)CC5)c4)cnn23)c1
InChIInChI=1S/C30H29F3N8O3S/c31-30(32,33)20-35-29(42)38-25-8-4-7-22(13-25)27-17-34-28-14-23(15-37-41(27)28)24-16-36-40(18-24)26-9-11-39(12-10-26)45(43,44)19-21-5-2-1-3-6-21/h1-8,13-18,26H,9-12,19-20H2,(H2,35,38,42)
InChIKeyRBOMQIPKRYTJLR-UHFFFAOYSA-N
MW638.68 g/mol
LogP5.11
Rot. Bonds8

About 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57387666) has the molecular formula C30H29F3N8O3S and a molecular weight of 638.68 g/mol. Its IUPAC name is 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57387666
Molecular FormulaC30H29F3N8O3S
Molecular Weight638.68 g/mol
Exact Mass638.20
IUPAC Name1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(S(=O)(=O)Cc6ccccc6)CC5)c4)cnn23)c1
InChIInChI=1S/C30H29F3N8O3S/c31-30(32,33)20-35-29(42)38-25-8-4-7-22(13-25)27-17-34-28-14-23(15-37-41(27)28)24-16-36-40(18-24)26-9-11-39(12-10-26)45(43,44)19-21-5-2-1-3-6-21/h1-8,13-18,26H,9-12,19-20H2,(H2,35,38,42)
InChIKeyRBOMQIPKRYTJLR-UHFFFAOYSA-N
XLogP5.11
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.68
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57387666) is 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(S(=O)(=O)Cc6ccccc6)CC5)c4)cnn23)c1.
What is the InChIKey of 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RBOMQIPKRYTJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O3S/c31-30(32,33)20-35-29(42)38-25-8-4-7-22(13-25)27-17-34-28-14-23(15-37-41(27)28)24-16-36-40(18-24)26-9-11-39(12-10-26)45(43,44)19-21-5-2-1-3-6-21/h1-8,13-18,26H,9-12,19-20H2,(H2,35,38,42).
What are the key properties of 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 638.68 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-(1-benzylsulfonylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57387666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).