5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C22H19F2N7O2 — CID 171368378

IUPAC5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@@H]3C[C@H]3c3ccc4cnn(CC(F)F)c4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C22H19F2N7O2/c23-19(24)10-31-18-5-11(1-2-12(18)8-27-31)13-6-14(13)15-7-17(29-30-4-3-25-20(15)30)16-9-26-22(33)28-21(16)32/h1-5,7-8,13-14,16,19H,6,9-10H2,(H2,26,28,32,33)/t13-,14+,16?/m0/s1
InChIKeyCTZPDCYTLDUKET-NNKZFNQJSA-N
MW451.44 g/mol
LogP2.54
Rot. Bonds5

About 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368378) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368378
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc([C@@H]3C[C@H]3c3ccc4cnn(CC(F)F)c4c3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C22H19F2N7O2/c23-19(24)10-31-18-5-11(1-2-12(18)8-27-31)13-6-14(13)15-7-17(29-30-4-3-25-20(15)30)16-9-26-22(33)28-21(16)32/h1-5,7-8,13-14,16,19H,6,9-10H2,(H2,26,28,32,33)/t13-,14+,16?/m0/s1
InChIKeyCTZPDCYTLDUKET-NNKZFNQJSA-N
XLogP2.54
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368378) is 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-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]3c3ccc4cnn(CC(F)F)c4c3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is CTZPDCYTLDUKET-NNKZFNQJSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c23-19(24)10-31-18-5-11(1-2-12(18)8-27-31)13-6-14(13)15-7-17(29-30-4-3-25-20(15)30)16-9-26-22(33)28-21(16)32/h1-5,7-8,13-14,16,19H,6,9-10H2,(H2,26,28,32,33)/t13-,14+,16?/m0/s1.
What are the key properties of 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 451.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1R,2R)-2-[1-(2,2-difluoroethyl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).