2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol

C26H34FN5O — CID 153348485

IUPAC2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESCCC1=CC(c2ccc(-n3cc(F)cn3)cc2O)=NC=C(NC2CC(C)(C)NC(C)(C)C2)C1
InChIInChI=1S/C26H34FN5O/c1-6-17-9-19(30-20-12-25(2,3)31-26(4,5)13-20)15-28-23(10-17)22-8-7-21(11-24(22)33)32-16-18(27)14-29-32/h7-8,10-11,14-16,20,30-31,33H,6,9,12-13H2,1-5H3
InChIKeyJOPFIDSPFAUOJH-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.99
Rot. Bonds5

About 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol

2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 153348485) has the molecular formula C26H34FN5O and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol
PubChem CID153348485
Molecular FormulaC26H34FN5O
Molecular Weight451.59 g/mol
Exact Mass451.27
IUPAC Name2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESCCC1=CC(c2ccc(-n3cc(F)cn3)cc2O)=NC=C(NC2CC(C)(C)NC(C)(C)C2)C1
InChIInChI=1S/C26H34FN5O/c1-6-17-9-19(30-20-12-25(2,3)31-26(4,5)13-20)15-28-23(10-17)22-8-7-21(11-24(22)33)32-16-18(27)14-29-32/h7-8,10-11,14-16,20,30-31,33H,6,9,12-13H2,1-5H3
InChIKeyJOPFIDSPFAUOJH-UHFFFAOYSA-N
XLogP4.99
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The IUPAC name of 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 153348485) is 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol.
What is the SMILES notation for 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The canonical SMILES for 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol is CCC1=CC(c2ccc(-n3cc(F)cn3)cc2O)=NC=C(NC2CC(C)(C)NC(C)(C)C2)C1.
What is the InChIKey of 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The InChIKey is JOPFIDSPFAUOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O/c1-6-17-9-19(30-20-12-25(2,3)31-26(4,5)13-20)15-28-23(10-17)22-8-7-21(11-24(22)33)32-16-18(27)14-29-32/h7-8,10-11,14-16,20,30-31,33H,6,9,12-13H2,1-5H3.
What are the key properties of 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol?
2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 451.59 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4H-azepin-7-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 153348485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).