4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol

C24H25ClFN5O — CID 170630057

IUPAC4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol
SMILESCC1(C)C[C@H](n2ccc3cc(-c4cc5c(Cl)ccnc5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H25ClFN5O/c1-23(2)12-19(21(26)24(3,4)30-23)31-8-6-13-9-18(28-29-22(13)31)15-10-14-16(25)5-7-27-17(14)11-20(15)32/h5-11,19,21,30,32H,12H2,1-4H3/t19-,21-/m0/s1
InChIKeyRLGUGVBAOSPAOG-FPOVZHCZSA-N
MW453.95 g/mol
LogP5.44
Rot. Bonds2

About 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol

4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol (PubChem CID 170630057) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol.

Molecular Properties

Compound Name4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol
PubChem CID170630057
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol
SMILESCC1(C)C[C@H](n2ccc3cc(-c4cc5c(Cl)ccnc5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H25ClFN5O/c1-23(2)12-19(21(26)24(3,4)30-23)31-8-6-13-9-18(28-29-22(13)31)15-10-14-16(25)5-7-27-17(14)11-20(15)32/h5-11,19,21,30,32H,12H2,1-4H3/t19-,21-/m0/s1
InChIKeyRLGUGVBAOSPAOG-FPOVZHCZSA-N
XLogP5.44
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol?
The IUPAC name of 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol (CID 170630057) is 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol.
What is the SMILES notation for 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol?
The canonical SMILES for 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol is CC1(C)C[C@H](n2ccc3cc(-c4cc5c(Cl)ccnc5cc4O)nnc32)[C@H](F)C(C)(C)N1.
What is the InChIKey of 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol?
The InChIKey is RLGUGVBAOSPAOG-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c1-23(2)12-19(21(26)24(3,4)30-23)31-8-6-13-9-18(28-29-22(13)31)15-10-14-16(25)5-7-27-17(14)11-20(15)32/h5-11,19,21,30,32H,12H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol?
4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol has a molecular weight of 453.95 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]quinolin-7-ol is sourced from PubChem (CID 170630057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).