[4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol

C32H42F3N3O2Si — CID 146961314

IUPAC[4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol
SMILESC[C@@H]1CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C[C@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H42F3N3O2Si/c1-20-17-38(18-21(2)31(20)40-41(6,7)32(3,4)5)28-12-13-36-16-23(28)8-9-24-10-11-25(33)30(37-24)29-26(34)14-22(19-39)15-27(29)35/h10-16,20-21,31,39H,8-9,17-19H2,1-7H3/t20-,21+,31?
InChIKeyAKQFKMXXLRIFJR-NGFHHJHWSA-N
MW585.79 g/mol
LogP7.32
Rot. Bonds8

About [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol

[4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol (PubChem CID 146961314) has the molecular formula C32H42F3N3O2Si and a molecular weight of 585.79 g/mol. Its IUPAC name is [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol.

Molecular Properties

Compound Name[4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol
PubChem CID146961314
Molecular FormulaC32H42F3N3O2Si
Molecular Weight585.79 g/mol
Exact Mass585.30
IUPAC Name[4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol
SMILESC[C@@H]1CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C[C@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H42F3N3O2Si/c1-20-17-38(18-21(2)31(20)40-41(6,7)32(3,4)5)28-12-13-36-16-23(28)8-9-24-10-11-25(33)30(37-24)29-26(34)14-22(19-39)15-27(29)35/h10-16,20-21,31,39H,8-9,17-19H2,1-7H3/t20-,21+,31?
InChIKeyAKQFKMXXLRIFJR-NGFHHJHWSA-N
XLogP7.32
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol with MolForge

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Related Compounds

US9802918, Example 35
CID 124089498
US9802918, Example 8
CID 124089502
US9802918, Example 2
CID 124089505
US9802918, Example 3
CID 124089540
US9802918, Example 105
CID 124089599
US9802918, Example 36
CID 124089642
US9802918, Example 6
CID 124089652
US9802918, Example 12
CID 124089737
US9802918, Example 106
CID 124089774
2-(3,4-dihydro-1H-pyrido[4,3-b][1,6]naphthyridin-2-yl)-1-(4-fluorophenyl)ethanol
CID 24732964
[5-(4-fluorophenyl)-4-(pyridin-4-yl)-1-triisopropylsilyl-1H-pyrrol-3-yl]-(pyridin-4-yl)methanol
CID 21922620
2-(4-fluorophenyl)-4-(4-hydroxy-1-methylpiperidin-4-yl)-3-(pyridin-4-yl) 1-triisopropylsilyl-1H-pyrrole
CID 21922728

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol?
The IUPAC name of [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol (CID 146961314) is [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol.
What is the SMILES notation for [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol?
The canonical SMILES for [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol is C[C@@H]1CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C[C@H](C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol?
The InChIKey is AKQFKMXXLRIFJR-NGFHHJHWSA-N. The full InChI is InChI=1S/C32H42F3N3O2Si/c1-20-17-38(18-21(2)31(20)40-41(6,7)32(3,4)5)28-12-13-36-16-23(28)8-9-24-10-11-25(33)30(37-24)29-26(34)14-22(19-39)15-27(29)35/h10-16,20-21,31,39H,8-9,17-19H2,1-7H3/t20-,21+,31?.
What are the key properties of [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol?
[4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol has a molecular weight of 585.79 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-[4-[(3R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methanol is sourced from PubChem (CID 146961314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).