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

C22H21F2N7O2 — CID 45274050

IUPAC1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCc1noc(C)c1NC(=O)Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12
InChIInChI=1S/C22H21F2N7O2/c1-12-21(13(2)33-29-12)27-22(32)26-20-11-25-18-7-8-19(28-31(18)20)30-9-3-4-17(30)15-10-14(23)5-6-16(15)24/h5-8,10-11,17H,3-4,9H2,1-2H3,(H2,26,27,32)/t17-/m1/s1
InChIKeyBIMXQSQMCRDMNQ-QGZVFWFLSA-N
MW453.45 g/mol
LogP4.60
Rot. Bonds4

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

1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (PubChem CID 45274050) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
PubChem CID45274050
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCc1noc(C)c1NC(=O)Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12
InChIInChI=1S/C22H21F2N7O2/c1-12-21(13(2)33-29-12)27-22(32)26-20-11-25-18-7-8-19(28-31(18)20)30-9-3-4-17(30)15-10-14(23)5-6-16(15)24/h5-8,10-11,17H,3-4,9H2,1-2H3,(H2,26,27,32)/t17-/m1/s1
InChIKeyBIMXQSQMCRDMNQ-QGZVFWFLSA-N
XLogP4.60
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (CID 45274050) is 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)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-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is Cc1noc(C)c1NC(=O)Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12.
What is the InChIKey of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The InChIKey is BIMXQSQMCRDMNQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c1-12-21(13(2)33-29-12)27-22(32)26-20-11-25-18-7-8-19(28-31(18)20)30-9-3-4-17(30)15-10-14(23)5-6-16(15)24/h5-8,10-11,17H,3-4,9H2,1-2H3,(H2,26,27,32)/t17-/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-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea has a molecular weight of 453.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3,5-dimethyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 45274050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).