4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol

C30H34F3N3O2 — CID 158125725

IUPAC4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)c2)C1
InChIInChI=1S/C30H34F3N3O2/c1-19-12-23(34)18-36(17-19)28-6-9-35-16-21(28)4-2-20-3-5-25(31)24(13-20)29-26(32)14-22(15-27(29)33)30(37)7-10-38-11-8-30/h3,5-6,9,13-16,19,23,37H,2,4,7-8,10-12,17-18,34H2,1H3/t19-,23+/m1/s1
InChIKeyFSDLMCYYANBTDY-XXBNENTESA-N
MW525.62 g/mol
LogP5.12
Rot. Bonds6

About 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol

4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol (PubChem CID 158125725) has the molecular formula C30H34F3N3O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol
PubChem CID158125725
Molecular FormulaC30H34F3N3O2
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)c2)C1
InChIInChI=1S/C30H34F3N3O2/c1-19-12-23(34)18-36(17-19)28-6-9-35-16-21(28)4-2-20-3-5-25(31)24(13-20)29-26(32)14-22(15-27(29)33)30(37)7-10-38-11-8-30/h3,5-6,9,13-16,19,23,37H,2,4,7-8,10-12,17-18,34H2,1H3/t19-,23+/m1/s1
InChIKeyFSDLMCYYANBTDY-XXBNENTESA-N
XLogP5.12
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine
CID 153220275
3-[4-[6-[2-[4-[(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]oxolan-3-ol
CID 148565879
(3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol
CID 158913854
2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine
CID 153084442
2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone
CID 157420372
tert-butyl N-[1-[3-[[6-[2,6-difluoro-4-(3-hydroxyoxolan-3-yl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 145199454
4-[(5R)-3-amino-5-methylpiperidin-1-yl]pyridin-3-amine
CID 145199464
(3S,5R)-1-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-3-amine
CID 158569653
4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
CID 159143721
1-[2-amino-6-(difluoromethoxy)furo[3,2-b]pyridin-3-yl]-2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethanone
CID 149305656
(1S,3R,5S)-3-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylcyclohexan-1-amine
CID 159181875
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
CID 169262299

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol?
The IUPAC name of 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol (CID 158125725) is 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol.
What is the SMILES notation for 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol?
The canonical SMILES for 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol is C[C@@H]1C[C@H](N)CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)c2)C1.
What is the InChIKey of 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol?
The InChIKey is FSDLMCYYANBTDY-XXBNENTESA-N. The full InChI is InChI=1S/C30H34F3N3O2/c1-19-12-23(34)18-36(17-19)28-6-9-35-16-21(28)4-2-20-3-5-25(31)24(13-20)29-26(32)14-22(15-27(29)33)30(37)7-10-38-11-8-30/h3,5-6,9,13-16,19,23,37H,2,4,7-8,10-12,17-18,34H2,1H3/t19-,23+/m1/s1.
What are the key properties of 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol?
4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol has a molecular weight of 525.62 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol is sourced from PubChem (CID 158125725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).