4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C25H31BrN4O2 — CID 59574197

IUPAC4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@H]1[C@H](Nc2cnn(-c3cccc(C(=O)N4CCCC4)c3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H31BrN4O2/c1-15-19-12-17(25(19,2)3)13-20(15)28-21-14-27-30(24(32)22(21)26)18-8-6-7-16(11-18)23(31)29-9-4-5-10-29/h6-8,11,14-15,17,19-20,28H,4-5,9-10,12-13H2,1-3H3/t15-,17-,19+,20-/m1/s1
InChIKeyMTCBWCFAZZNWJN-WSTLGDPDSA-N
MW499.45 g/mol
LogP4.71
Rot. Bonds4

About 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 59574197) has the molecular formula C25H31BrN4O2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
PubChem CID59574197
Molecular FormulaC25H31BrN4O2
Molecular Weight499.45 g/mol
Exact Mass498.16
IUPAC Name4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@H]1[C@H](Nc2cnn(-c3cccc(C(=O)N4CCCC4)c3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H31BrN4O2/c1-15-19-12-17(25(19,2)3)13-20(15)28-21-14-27-30(24(32)22(21)26)18-8-6-7-16(11-18)23(31)29-9-4-5-10-29/h6-8,11,14-15,17,19-20,28H,4-5,9-10,12-13H2,1-3H3/t15-,17-,19+,20-/m1/s1
InChIKeyMTCBWCFAZZNWJN-WSTLGDPDSA-N
XLogP4.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one with MolForge

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Related Compounds

4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
CID 59574406
N-[2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]ethyl]pyridine-4-carboxamide
CID 59574443
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-phenoxyacetamide
CID 89010454
4-bromo-2-(3-cyclopropyl-2-oxopropyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91551230
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 70823318
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 59574743
4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574672
ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate
CID 89002600
4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91445579
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoylamino]pyridazin-1-yl]acetic acid
CID 59574800
3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid
CID 59574157
4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
CID 57474912

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 59574197) is 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is C[C@H]1[C@H](Nc2cnn(-c3cccc(C(=O)N4CCCC4)c3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The InChIKey is MTCBWCFAZZNWJN-WSTLGDPDSA-N. The full InChI is InChI=1S/C25H31BrN4O2/c1-15-19-12-17(25(19,2)3)13-20(15)28-21-14-27-30(24(32)22(21)26)18-8-6-7-16(11-18)23(31)29-9-4-5-10-29/h6-8,11,14-15,17,19-20,28H,4-5,9-10,12-13H2,1-3H3/t15-,17-,19+,20-/m1/s1.
What are the key properties of 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 499.45 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 59574197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).