5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C24H22F3N7O3 — CID 171368883

IUPAC5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(C4CNC(=O)NC4=O)nn4ccnc34)ncc21
InChIInChI=1S/C24H22F3N7O3/c1-23(2)15-9-29-16(7-18(15)33(21(23)36)10-24(25,26)27)12-5-11(12)13-6-17(32-34-4-3-28-19(13)34)14-8-30-22(37)31-20(14)35/h3-4,6-7,9,11-12,14H,5,8,10H2,1-2H3,(H2,30,31,35,37)/t11-,12-,14?/m0/s1
InChIKeyHFWVSMOSKLTRQD-VHBIQUBJSA-N
MW513.48 g/mol
LogP2.50
Rot. Bonds4

About 5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368883) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368883
Molecular FormulaC24H22F3N7O3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC Name5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(C4CNC(=O)NC4=O)nn4ccnc34)ncc21
InChIInChI=1S/C24H22F3N7O3/c1-23(2)15-9-29-16(7-18(15)33(21(23)36)10-24(25,26)27)12-5-11(12)13-6-17(32-34-4-3-28-19(13)34)14-8-30-22(37)31-20(14)35/h3-4,6-7,9,11-12,14H,5,8,10H2,1-2H3,(H2,30,31,35,37)/t11-,12-,14?/m0/s1
InChIKeyHFWVSMOSKLTRQD-VHBIQUBJSA-N
XLogP2.50
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-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-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-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-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368883) is 5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-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-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-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-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is CC1(C)C(=O)N(CC(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(C4CNC(=O)NC4=O)nn4ccnc34)ncc21.
What is the InChIKey of 5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is HFWVSMOSKLTRQD-VHBIQUBJSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-23(2)15-9-29-16(7-18(15)33(21(23)36)10-24(25,26)27)12-5-11(12)13-6-17(32-34-4-3-28-19(13)34)14-8-30-22(37)31-20(14)35/h3-4,6-7,9,11-12,14H,5,8,10H2,1-2H3,(H2,30,31,35,37)/t11-,12-,14?/m0/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1S,2S)-2-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 513.48 g/mol, XLogP of 2.50, 4 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-[3,3-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).