[4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone

C19H21F2N3O — CID 124507549

IUPAC[4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
SMILESO=C([C@H]1CCc2cn[nH]c2C1)N1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H21F2N3O/c20-16-4-3-13(9-17(16)21)12-5-7-24(8-6-12)19(25)14-1-2-15-11-22-23-18(15)10-14/h3-4,9,11-12,14H,1-2,5-8,10H2,(H,22,23)/t14-/m0/s1
InChIKeyFBGWVARWSJXHJN-AWEZNQCLSA-N
MW345.39 g/mol
LogP3.20
Rot. Bonds2

About [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone

[4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone (PubChem CID 124507549) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
PubChem CID124507549
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC Name[4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
SMILESO=C([C@H]1CCc2cn[nH]c2C1)N1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H21F2N3O/c20-16-4-3-13(9-17(16)21)12-5-7-24(8-6-12)19(25)14-1-2-15-11-22-23-18(15)10-14/h3-4,9,11-12,14H,1-2,5-8,10H2,(H,22,23)/t14-/m0/s1
InChIKeyFBGWVARWSJXHJN-AWEZNQCLSA-N
XLogP3.20
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone?
The IUPAC name of [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone (CID 124507549) is [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone?
The canonical SMILES for [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone is O=C([C@H]1CCc2cn[nH]c2C1)N1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone?
The InChIKey is FBGWVARWSJXHJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21F2N3O/c20-16-4-3-13(9-17(16)21)12-5-7-24(8-6-12)19(25)14-1-2-15-11-22-23-18(15)10-14/h3-4,9,11-12,14H,1-2,5-8,10H2,(H,22,23)/t14-/m0/s1.
What are the key properties of [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone?
[4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone has a molecular weight of 345.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)piperidin-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone is sourced from PubChem (CID 124507549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).