1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C28H27F3N10O3 — CID 57386423

IUPAC1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC1(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C28H27F3N10O3/c29-28(30,31)16-34-25(42)37-22-3-1-2-19(10-22)23-14-33-24-11-20(12-36-41(23)24)21-13-35-40(15-21)27(4-5-32)17-39(18-27)26(43)38-6-8-44-9-7-38/h1-3,10-15H,4,6-9,16-18H2,(H2,34,37,42)
InChIKeyHBVIXAYVTLHDPV-UHFFFAOYSA-N
MW608.59 g/mol
LogP3.32
Rot. Bonds6

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

1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57386423) has the molecular formula C28H27F3N10O3 and a molecular weight of 608.59 g/mol. Its IUPAC name is 1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-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-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57386423
Molecular FormulaC28H27F3N10O3
Molecular Weight608.59 g/mol
Exact Mass608.22
IUPAC Name1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC1(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C28H27F3N10O3/c29-28(30,31)16-34-25(42)37-22-3-1-2-19(10-22)23-14-33-24-11-20(12-36-41(23)24)21-13-35-40(15-21)27(4-5-32)17-39(18-27)26(43)38-6-8-44-9-7-38/h1-3,10-15H,4,6-9,16-18H2,(H2,34,37,42)
InChIKeyHBVIXAYVTLHDPV-UHFFFAOYSA-N
XLogP3.32
TPSA145.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-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-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57386423) is 1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-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-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-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-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC1(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CN(C(=O)N2CCOCC2)C1.
What is the InChIKey of 1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HBVIXAYVTLHDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N10O3/c29-28(30,31)16-34-25(42)37-22-3-1-2-19(10-22)23-14-33-24-11-20(12-36-41(23)24)21-13-35-40(15-21)27(4-5-32)17-39(18-27)26(43)38-6-8-44-9-7-38/h1-3,10-15H,4,6-9,16-18H2,(H2,34,37,42).
What are the key properties of 1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 608.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[3-(cyanomethyl)-1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57386423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).