2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol

C27H31FN6O2 — CID 154598736

IUPAC2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C4CC4)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2)cnn1
InChIInChI=1S/C27H31FN6O2/c1-26-8-9-27(2,33-26)14-19(13-26)34(18-4-5-18)23-7-6-21(30-31-23)25-20(28)10-16(11-22(25)35)17-12-24(36-3)32-29-15-17/h6-7,10-12,15,18-19,33,35H,4-5,8-9,13-14H2,1-3H3/t19?,26-,27+
InChIKeyZBMMQMKEYBDWEJ-QYCURKDESA-N
MW490.58 g/mol
LogP4.49
Rot. Bonds6

About 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol

2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol (PubChem CID 154598736) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
PubChem CID154598736
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C4CC4)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2)cnn1
InChIInChI=1S/C27H31FN6O2/c1-26-8-9-27(2,33-26)14-19(13-26)34(18-4-5-18)23-7-6-21(30-31-23)25-20(28)10-16(11-22(25)35)17-12-24(36-3)32-29-15-17/h6-7,10-12,15,18-19,33,35H,4-5,8-9,13-14H2,1-3H3/t19?,26-,27+
InChIKeyZBMMQMKEYBDWEJ-QYCURKDESA-N
XLogP4.49
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol (CID 154598736) is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ccc(N(C4CC4)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2)cnn1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?
The InChIKey is ZBMMQMKEYBDWEJ-QYCURKDESA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-26-8-9-27(2,33-26)14-19(13-26)34(18-4-5-18)23-7-6-21(30-31-23)25-20(28)10-16(11-22(25)35)17-12-24(36-3)32-29-15-17/h6-7,10-12,15,18-19,33,35H,4-5,8-9,13-14H2,1-3H3/t19?,26-,27+.
What are the key properties of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 490.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 154598736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).