1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea

C26H26F2N6O4 — CID 45274049

IUPAC1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)cc(OC)c1OC
InChIInChI=1S/C26H26F2N6O4/c1-36-20-12-16(13-21(37-2)25(20)38-3)30-26(35)31-24-14-29-22-8-9-23(32-34(22)24)33-10-4-5-19(33)17-11-15(27)6-7-18(17)28/h6-9,11-14,19H,4-5,10H2,1-3H3,(H2,30,31,35)/t19-/m1/s1
InChIKeyUMBVWIJDKYVLNX-LJQANCHMSA-N
MW524.53 g/mol
LogP5.02
Rot. Bonds7

About 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea

1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 45274049) has the molecular formula C26H26F2N6O4 and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID45274049
Molecular FormulaC26H26F2N6O4
Molecular Weight524.53 g/mol
Exact Mass524.20
IUPAC Name1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)cc(OC)c1OC
InChIInChI=1S/C26H26F2N6O4/c1-36-20-12-16(13-21(37-2)25(20)38-3)30-26(35)31-24-14-29-22-8-9-23(32-34(22)24)33-10-4-5-19(33)17-11-15(27)6-7-18(17)28/h6-9,11-14,19H,4-5,10H2,1-3H3,(H2,30,31,35)/t19-/m1/s1
InChIKeyUMBVWIJDKYVLNX-LJQANCHMSA-N
XLogP5.02
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea (CID 45274049) is 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)cc(OC)c1OC.
What is the InChIKey of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is UMBVWIJDKYVLNX-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26F2N6O4/c1-36-20-12-16(13-21(37-2)25(20)38-3)30-26(35)31-24-14-29-22-8-9-23(32-34(22)24)33-10-4-5-19(33)17-11-15(27)6-7-18(17)28/h6-9,11-14,19H,4-5,10H2,1-3H3,(H2,30,31,35)/t19-/m1/s1.
What are the key properties of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 524.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 45274049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).