5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione

C15H11ClF2N4O2 — CID 163216793

IUPAC5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C(F)F)c3ccc(Cl)n3n2)c(=O)[nH]1
InChIInChI=1S/C15H11ClF2N4O2/c16-12-2-1-11-7(6-3-8(6)13(17)18)4-10(21-22(11)12)9-5-19-15(24)20-14(9)23/h1-2,4-6,8,13H,3H2,(H2,19,20,23,24)/t6-,8+/m1/s1
InChIKeyZFIYSACVSZEPOR-SVRRBLITSA-N
MW352.73 g/mol
LogP2.40
Rot. Bonds3

About 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione

5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163216793) has the molecular formula C15H11ClF2N4O2 and a molecular weight of 352.73 g/mol. Its IUPAC name is 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID163216793
Molecular FormulaC15H11ClF2N4O2
Molecular Weight352.73 g/mol
Exact Mass352.05
IUPAC Name5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C(F)F)c3ccc(Cl)n3n2)c(=O)[nH]1
InChIInChI=1S/C15H11ClF2N4O2/c16-12-2-1-11-7(6-3-8(6)13(17)18)4-10(21-22(11)12)9-5-19-15(24)20-14(9)23/h1-2,4-6,8,13H,3H2,(H2,19,20,23,24)/t6-,8+/m1/s1
InChIKeyZFIYSACVSZEPOR-SVRRBLITSA-N
XLogP2.40
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione (CID 163216793) is 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C(F)F)c3ccc(Cl)n3n2)c(=O)[nH]1.
What is the InChIKey of 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZFIYSACVSZEPOR-SVRRBLITSA-N. The full InChI is InChI=1S/C15H11ClF2N4O2/c16-12-2-1-11-7(6-3-8(6)13(17)18)4-10(21-22(11)12)9-5-19-15(24)20-14(9)23/h1-2,4-6,8,13H,3H2,(H2,19,20,23,24)/t6-,8+/m1/s1.
What are the key properties of 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 352.73 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163216793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).