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

C30H33F3N8O2 — CID 57387890

IUPAC1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-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(C(=O)CC6CCCC6)CC5)c4)cnn23)c1
InChIInChI=1S/C30H33F3N8O2/c31-30(32,33)19-35-29(43)38-24-7-3-6-21(13-24)26-17-34-27-14-22(15-37-41(26)27)23-16-36-40(18-23)25-8-10-39(11-9-25)28(42)12-20-4-1-2-5-20/h3,6-7,13-18,20,25H,1-2,4-5,8-12,19H2,(H2,35,38,43)
InChIKeyUAKWIHGQWDDSRN-UHFFFAOYSA-N
MW594.64 g/mol
LogP5.69
Rot. Bonds7

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

1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57387890) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-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-(2-cyclopentylacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57387890
Molecular FormulaC30H33F3N8O2
Molecular Weight594.64 g/mol
Exact Mass594.27
IUPAC Name1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-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(C(=O)CC6CCCC6)CC5)c4)cnn23)c1
InChIInChI=1S/C30H33F3N8O2/c31-30(32,33)19-35-29(43)38-24-7-3-6-21(13-24)26-17-34-27-14-22(15-37-41(26)27)23-16-36-40(18-23)25-8-10-39(11-9-25)28(42)12-20-4-1-2-5-20/h3,6-7,13-18,20,25H,1-2,4-5,8-12,19H2,(H2,35,38,43)
InChIKeyUAKWIHGQWDDSRN-UHFFFAOYSA-N
XLogP5.69
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-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-(2-cyclopentylacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57387890) is 1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-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-(2-cyclopentylacetyl)piperidin-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-(2-cyclopentylacetyl)piperidin-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(C(=O)CC6CCCC6)CC5)c4)cnn23)c1.
What is the InChIKey of 1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UAKWIHGQWDDSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c31-30(32,33)19-35-29(43)38-24-7-3-6-21(13-24)26-17-34-27-14-22(15-37-41(26)27)23-16-36-40(18-23)25-8-10-39(11-9-25)28(42)12-20-4-1-2-5-20/h3,6-7,13-18,20,25H,1-2,4-5,8-12,19H2,(H2,35,38,43).
What are the key properties of 1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 594.64 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[1-(2-cyclopentylacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57387890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).