(4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone

C23H21F2N3O — CID 151752494

IUPAC(4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
SMILESO=C(C1=CC2=c3ccc(-c4cn[nH]c4)cc3=CCCC2=C1)N1CCC(F)(F)CC1
InChIInChI=1S/C23H21F2N3O/c24-23(25)6-8-28(9-7-23)22(29)18-11-17-3-1-2-16-10-15(19-13-26-27-14-19)4-5-20(16)21(17)12-18/h2,4-5,10-14H,1,3,6-9H2,(H,26,27)
InChIKeyROVYHCOWTHZDRT-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.93
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone

(4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone (PubChem CID 151752494) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
PubChem CID151752494
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
SMILESO=C(C1=CC2=c3ccc(-c4cn[nH]c4)cc3=CCCC2=C1)N1CCC(F)(F)CC1
InChIInChI=1S/C23H21F2N3O/c24-23(25)6-8-28(9-7-23)22(29)18-11-17-3-1-2-16-10-15(19-13-26-27-14-19)4-5-20(16)21(17)12-18/h2,4-5,10-14H,1,3,6-9H2,(H,26,27)
InChIKeyROVYHCOWTHZDRT-UHFFFAOYSA-N
XLogP2.93
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone (CID 151752494) is (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone is O=C(C1=CC2=c3ccc(-c4cn[nH]c4)cc3=CCCC2=C1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The InChIKey is ROVYHCOWTHZDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O/c24-23(25)6-8-28(9-7-23)22(29)18-11-17-3-1-2-16-10-15(19-13-26-27-14-19)4-5-20(16)21(17)12-18/h2,4-5,10-14H,1,3,6-9H2,(H,26,27).
What are the key properties of (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone is sourced from PubChem (CID 151752494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).