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

C29H31F3N8O2 — CID 57384126

IUPAC1-[3-[7-[1-[1-(3-cyclopropylpropanoyl)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)CCC6CC6)CC5)c4)cnn23)c1
InChIInChI=1S/C29H31F3N8O2/c30-29(31,32)18-34-28(42)37-23-3-1-2-20(12-23)25-16-33-26-13-21(14-36-40(25)26)22-15-35-39(17-22)24-8-10-38(11-9-24)27(41)7-6-19-4-5-19/h1-3,12-17,19,24H,4-11,18H2,(H2,34,37,42)
InChIKeyCKTUIPZZGUNQDN-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.30
Rot. Bonds8

About 1-[3-[7-[1-[1-(3-cyclopropylpropanoyl)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-(3-cyclopropylpropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57384126) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(3-cyclopropylpropanoyl)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-(3-cyclopropylpropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57384126
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name1-[3-[7-[1-[1-(3-cyclopropylpropanoyl)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)CCC6CC6)CC5)c4)cnn23)c1
InChIInChI=1S/C29H31F3N8O2/c30-29(31,32)18-34-28(42)37-23-3-1-2-20(12-23)25-16-33-26-13-21(14-36-40(25)26)22-15-35-39(17-22)24-8-10-38(11-9-24)27(41)7-6-19-4-5-19/h1-3,12-17,19,24H,4-11,18H2,(H2,34,37,42)
InChIKeyCKTUIPZZGUNQDN-UHFFFAOYSA-N
XLogP5.30
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(3-cyclopropylpropanoyl)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-(3-cyclopropylpropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57384126) is 1-[3-[7-[1-[1-(3-cyclopropylpropanoyl)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-(3-cyclopropylpropanoyl)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-(3-cyclopropylpropanoyl)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)CCC6CC6)CC5)c4)cnn23)c1.
What is the InChIKey of 1-[3-[7-[1-[1-(3-cyclopropylpropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is CKTUIPZZGUNQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c30-29(31,32)18-34-28(42)37-23-3-1-2-20(12-23)25-16-33-26-13-21(14-36-40(25)26)22-15-35-39(17-22)24-8-10-38(11-9-24)27(41)7-6-19-4-5-19/h1-3,12-17,19,24H,4-11,18H2,(H2,34,37,42).
What are the key properties of 1-[3-[7-[1-[1-(3-cyclopropylpropanoyl)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-(3-cyclopropylpropanoyl)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 580.62 g/mol, XLogP of 5.30, 8 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-(3-cyclopropylpropanoyl)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 57384126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).