6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one

C25H25F3N6O — CID 11641550

IUPAC6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one
SMILESCN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)n(C)c4c3=O)cn2)C1
InChIInChI=1S/C25H25F3N6O/c1-31(2)20-10-11-33(15-20)22-9-8-19(14-29-22)34-24(35)23-17(13-30-34)12-21(32(23)3)16-4-6-18(7-5-16)25(26,27)28/h4-9,12-14,20H,10-11,15H2,1-3H3/t20-/m0/s1
InChIKeyNZDZGLHHMZPWFD-FQEVSTJZSA-N
MW482.51 g/mol
LogP3.95
Rot. Bonds4

About 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one

6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 11641550) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one
PubChem CID11641550
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one
SMILESCN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)n(C)c4c3=O)cn2)C1
InChIInChI=1S/C25H25F3N6O/c1-31(2)20-10-11-33(15-20)22-9-8-19(14-29-22)34-24(35)23-17(13-30-34)12-21(32(23)3)16-4-6-18(7-5-16)25(26,27)28/h4-9,12-14,20H,10-11,15H2,1-3H3/t20-/m0/s1
InChIKeyNZDZGLHHMZPWFD-FQEVSTJZSA-N
XLogP3.95
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one (CID 11641550) is 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one is CN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)n(C)c4c3=O)cn2)C1.
What is the InChIKey of 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is NZDZGLHHMZPWFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-31(2)20-10-11-33(15-20)22-9-8-19(14-29-22)34-24(35)23-17(13-30-34)12-21(32(23)3)16-4-6-18(7-5-16)25(26,27)28/h4-9,12-14,20H,10-11,15H2,1-3H3/t20-/m0/s1.
What are the key properties of 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one?
6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 482.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 11641550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).