4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C25H31F2N5O — CID 155041183

IUPAC4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2cc(F)c(-c3cc(F)c(-c4cn[nH]c4)cc3O)nn2)C1
InChIInChI=1S/C25H31F2N5O/c1-4-8-25(2)9-6-5-7-17(13-25)32(3)23-12-21(27)24(31-30-23)19-10-20(26)18(11-22(19)33)16-14-28-29-15-16/h10-12,14-15,17,33H,4-9,13H2,1-3H3,(H,28,29)/t17-,25+/m0/s1
InChIKeyHPIJDWOSJBGWBX-SSOJOUAXSA-N
MW455.55 g/mol
LogP6.09
Rot. Bonds6

About 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 155041183) has the molecular formula C25H31F2N5O and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID155041183
Molecular FormulaC25H31F2N5O
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC Name4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2cc(F)c(-c3cc(F)c(-c4cn[nH]c4)cc3O)nn2)C1
InChIInChI=1S/C25H31F2N5O/c1-4-8-25(2)9-6-5-7-17(13-25)32(3)23-12-21(27)24(31-30-23)19-10-20(26)18(11-22(19)33)16-14-28-29-15-16/h10-12,14-15,17,33H,4-9,13H2,1-3H3,(H,28,29)/t17-,25+/m0/s1
InChIKeyHPIJDWOSJBGWBX-SSOJOUAXSA-N
XLogP6.09
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 155041183) is 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is CCC[C@]1(C)CCCC[C@H](N(C)c2cc(F)c(-c3cc(F)c(-c4cn[nH]c4)cc3O)nn2)C1.
What is the InChIKey of 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is HPIJDWOSJBGWBX-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H31F2N5O/c1-4-8-25(2)9-6-5-7-17(13-25)32(3)23-12-21(27)24(31-30-23)19-10-20(26)18(11-22(19)33)16-14-28-29-15-16/h10-12,14-15,17,33H,4-9,13H2,1-3H3,(H,28,29)/t17-,25+/m0/s1.
What are the key properties of 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 455.55 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 155041183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).