5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C24H19F3N6O3 — CID 171368890

IUPAC5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4cncc(OCC(F)(F)F)c4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C24H19F3N6O3/c25-24(26,27)11-36-20-10-28-8-13-2-1-12(5-15(13)20)14-6-16(14)17-7-19(32-33-4-3-29-21(17)33)18-9-30-23(35)31-22(18)34/h1-5,7-8,10,14,16,18H,6,9,11H2,(H2,30,31,34,35)/t14-,16+,18?/m1/s1
InChIKeyQACQPHRIXJFUJB-HMZVSMPESA-N
MW496.45 g/mol
LogP3.41
Rot. Bonds5

About 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368890) has the molecular formula C24H19F3N6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368890
Molecular FormulaC24H19F3N6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Name5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4cncc(OCC(F)(F)F)c4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C24H19F3N6O3/c25-24(26,27)11-36-20-10-28-8-13-2-1-12(5-15(13)20)14-6-16(14)17-7-19(32-33-4-3-29-21(17)33)18-9-30-23(35)31-22(18)34/h1-5,7-8,10,14,16,18H,6,9,11H2,(H2,30,31,34,35)/t14-,16+,18?/m1/s1
InChIKeyQACQPHRIXJFUJB-HMZVSMPESA-N
XLogP3.41
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368890) is 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc([C@H]3C[C@@H]3c3ccc4cncc(OCC(F)(F)F)c4c3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is QACQPHRIXJFUJB-HMZVSMPESA-N. The full InChI is InChI=1S/C24H19F3N6O3/c25-24(26,27)11-36-20-10-28-8-13-2-1-12(5-15(13)20)14-6-16(14)17-7-19(32-33-4-3-29-21(17)33)18-9-30-23(35)31-22(18)34/h1-5,7-8,10,14,16,18H,6,9,11H2,(H2,30,31,34,35)/t14-,16+,18?/m1/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 496.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1S,2S)-2-[4-(2,2,2-trifluoroethoxy)isoquinolin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).