[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol

C27H30F2N6O — CID 118664139

IUPAC[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CCC(F)(F)CC3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H30F2N6O/c1-2-5-21(30)23-8-4-7-22(33-23)18-14-24(34-12-10-27(28,29)11-13-34)20-16-31-35(25(20)15-18)26-9-3-6-19(17-36)32-26/h3-4,6-9,14-16,21,36H,2,5,10-13,17,30H2,1H3/t21-/m0/s1
InChIKeyMBCMHRMLSOQIIM-NRFANRHFSA-N
MW492.57 g/mol
LogP5.01
Rot. Bonds7

About [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118664139) has the molecular formula C27H30F2N6O and a molecular weight of 492.57 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol
PubChem CID118664139
Molecular FormulaC27H30F2N6O
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CCC(F)(F)CC3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H30F2N6O/c1-2-5-21(30)23-8-4-7-22(33-23)18-14-24(34-12-10-27(28,29)11-13-34)20-16-31-35(25(20)15-18)26-9-3-6-19(17-36)32-26/h3-4,6-9,14-16,21,36H,2,5,10-13,17,30H2,1H3/t21-/m0/s1
InChIKeyMBCMHRMLSOQIIM-NRFANRHFSA-N
XLogP5.01
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol (CID 118664139) is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol is CCC[C@H](N)c1cccc(-c2cc(N3CCC(F)(F)CC3)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is MBCMHRMLSOQIIM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30F2N6O/c1-2-5-21(30)23-8-4-7-22(33-23)18-14-24(34-12-10-27(28,29)11-13-34)20-16-31-35(25(20)15-18)26-9-3-6-19(17-36)32-26/h3-4,6-9,14-16,21,36H,2,5,10-13,17,30H2,1H3/t21-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 492.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(4,4-difluoropiperidin-1-yl)indazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118664139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).