5-[8-[(1S,2S)-2-[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

C22H18F3N7O2 — CID 171368381

IUPAC5-[8-[(1S,2S)-2-[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
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3cc4c(ccn4CC(F)(F)F)cn3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)10-31-3-1-11-8-27-16(7-18(11)31)13-5-12(13)14-6-17(30-32-4-2-26-19(14)32)15-9-28-21(34)29-20(15)33/h1-4,6-8,12-13,15H,5,9-10H2,(H2,28,29,33,34)/t12-,13-,15?/m0/s1
InChIKeyFMHUCPZDSRPPBQ-QNIGDANOSA-N
MW469.43 g/mol
LogP2.84
Rot. Bonds4

About 5-[8-[(1S,2S)-2-[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-[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 171368381) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-[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-[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 CID171368381
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC Name5-[8-[(1S,2S)-2-[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
SMILESO=C1NCC(c2cc([C@H]3C[C@@H]3c3cc4c(ccn4CC(F)(F)F)cn3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)10-31-3-1-11-8-27-16(7-18(11)31)13-5-12(13)14-6-17(30-32-4-2-26-19(14)32)15-9-28-21(34)29-20(15)33/h1-4,6-8,12-13,15H,5,9-10H2,(H2,28,29,33,34)/t12-,13-,15?/m0/s1
InChIKeyFMHUCPZDSRPPBQ-QNIGDANOSA-N
XLogP2.84
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[8-[(1S,2S)-2-[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-[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-[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 171368381) is 5-[8-[(1S,2S)-2-[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-[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-[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 O=C1NCC(c2cc([C@H]3C[C@@H]3c3cc4c(ccn4CC(F)(F)F)cn3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1S,2S)-2-[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 FMHUCPZDSRPPBQ-QNIGDANOSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c23-22(24,25)10-31-3-1-11-8-27-16(7-18(11)31)13-5-12(13)14-6-17(30-32-4-2-26-19(14)32)15-9-28-21(34)29-20(15)33/h1-4,6-8,12-13,15H,5,9-10H2,(H2,28,29,33,34)/t12-,13-,15?/m0/s1.
What are the key properties of 5-[8-[(1S,2S)-2-[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-[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 469.43 g/mol, XLogP of 2.84, 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-[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 171368381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).