N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C24H22F3N5O4 — CID 140866314

IUPACN-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1c(-c2cccc(OC[C@H](O)CO)n2)cc(NC(=O)c2cnc3cccnn23)c(C(F)(F)F)c1C
InChIInChI=1S/C24H22F3N5O4/c1-13-14(2)22(24(25,26)27)18(31-23(35)19-10-28-20-6-4-8-29-32(19)20)9-16(13)17-5-3-7-21(30-17)36-12-15(34)11-33/h3-10,15,33-34H,11-12H2,1-2H3,(H,31,35)/t15-/m1/s1
InChIKeyMHKGKTQXVJRLBP-OAHLLOKOSA-N
MW501.47 g/mol
LogP3.41
Rot. Bonds7

About N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 140866314) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID140866314
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC NameN-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1c(-c2cccc(OC[C@H](O)CO)n2)cc(NC(=O)c2cnc3cccnn23)c(C(F)(F)F)c1C
InChIInChI=1S/C24H22F3N5O4/c1-13-14(2)22(24(25,26)27)18(31-23(35)19-10-28-20-6-4-8-29-32(19)20)9-16(13)17-5-3-7-21(30-17)36-12-15(34)11-33/h3-10,15,33-34H,11-12H2,1-2H3,(H,31,35)/t15-/m1/s1
InChIKeyMHKGKTQXVJRLBP-OAHLLOKOSA-N
XLogP3.41
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 140866314) is N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1c(-c2cccc(OC[C@H](O)CO)n2)cc(NC(=O)c2cnc3cccnn23)c(C(F)(F)F)c1C.
What is the InChIKey of N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is MHKGKTQXVJRLBP-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c1-13-14(2)22(24(25,26)27)18(31-23(35)19-10-28-20-6-4-8-29-32(19)20)9-16(13)17-5-3-7-21(30-17)36-12-15(34)11-33/h3-10,15,33-34H,11-12H2,1-2H3,(H,31,35)/t15-/m1/s1.
What are the key properties of N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3,4-dimethyl-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 140866314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).