N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

C21H22F3N5O2 — CID 135217245

IUPACN-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC(F)(F)F)cc4)c(C)nc23)C1
InChIInChI=1S/C21H22F3N5O2/c1-12-10-18(28-9-8-16(11-28)26-14(3)30)20-25-13(2)19(29(20)27-12)15-4-6-17(7-5-15)31-21(22,23)24/h4-7,10,16H,8-9,11H2,1-3H3,(H,26,30)/t16-/m1/s1
InChIKeyYYWLUWNEFUZAMV-MRXNPFEDSA-N
MW433.43 g/mol
LogP3.63
Rot. Bonds4

About N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (PubChem CID 135217245) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
PubChem CID135217245
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC NameN-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC(F)(F)F)cc4)c(C)nc23)C1
InChIInChI=1S/C21H22F3N5O2/c1-12-10-18(28-9-8-16(11-28)26-14(3)30)20-25-13(2)19(29(20)27-12)15-4-6-17(7-5-15)31-21(22,23)24/h4-7,10,16H,8-9,11H2,1-3H3,(H,26,30)/t16-/m1/s1
InChIKeyYYWLUWNEFUZAMV-MRXNPFEDSA-N
XLogP3.63
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (CID 135217245) is N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC(F)(F)F)cc4)c(C)nc23)C1.
What is the InChIKey of N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is YYWLUWNEFUZAMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12-10-18(28-9-8-16(11-28)26-14(3)30)20-25-13(2)19(29(20)27-12)15-4-6-17(7-5-15)31-21(22,23)24/h4-7,10,16H,8-9,11H2,1-3H3,(H,26,30)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 433.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 135217245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).