(3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine

C27H31F3N4 — CID 153220275

IUPAC(3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine
SMILESCCCc1cc(F)c(-c2nc(CCc3cnccc3N3C[C@H](C)C[C@H](N)C3)ccc2F)c(F)c1
InChIInChI=1S/C27H31F3N4/c1-3-4-18-12-23(29)26(24(30)13-18)27-22(28)8-7-21(33-27)6-5-19-14-32-10-9-25(19)34-15-17(2)11-20(31)16-34/h7-10,12-14,17,20H,3-6,11,15-16,31H2,1-2H3/t17-,20+/m1/s1
InChIKeyWNNAPAVXGUOWSE-XLIONFOSSA-N
MW468.57 g/mol
LogP5.47
Rot. Bonds7

About (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine

(3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine (PubChem CID 153220275) has the molecular formula C27H31F3N4 and a molecular weight of 468.57 g/mol. Its IUPAC name is (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine
PubChem CID153220275
Molecular FormulaC27H31F3N4
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name(3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine
SMILESCCCc1cc(F)c(-c2nc(CCc3cnccc3N3C[C@H](C)C[C@H](N)C3)ccc2F)c(F)c1
InChIInChI=1S/C27H31F3N4/c1-3-4-18-12-23(29)26(24(30)13-18)27-22(28)8-7-21(33-27)6-5-19-14-32-10-9-25(19)34-15-17(2)11-20(31)16-34/h7-10,12-14,17,20H,3-6,11,15-16,31H2,1-2H3/t17-,20+/m1/s1
InChIKeyWNNAPAVXGUOWSE-XLIONFOSSA-N
XLogP5.47
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(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
4-(3-amino-5-methylpiperidin-1-yl)-N-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]methyl]pyridin-3-amine
CID 145199425
4-(3-amino-5-methylpiperidin-1-yl)-N-[[6-(4-cyclobutyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methyl]pyridin-3-amine;1,1-difluoro-3-methylcyclobutane
CID 145199507
2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine
CID 153084442
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
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
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[5-fluoro-6-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone
CID 161192057
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 161293625
4-[(5R)-3-amino-5-methylpiperidin-1-yl]pyridin-3-amine
CID 145199464
tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate
CID 159289051
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide
CID 169262404
5-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-prop-1-en-2-ylfuro[3,2-b]pyridine
CID 159065430

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine?
The IUPAC name of (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine (CID 153220275) is (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine.
What is the SMILES notation for (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine?
The canonical SMILES for (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine is CCCc1cc(F)c(-c2nc(CCc3cnccc3N3C[C@H](C)C[C@H](N)C3)ccc2F)c(F)c1.
What is the InChIKey of (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine?
The InChIKey is WNNAPAVXGUOWSE-XLIONFOSSA-N. The full InChI is InChI=1S/C27H31F3N4/c1-3-4-18-12-23(29)26(24(30)13-18)27-22(28)8-7-21(33-27)6-5-19-14-32-10-9-25(19)34-15-17(2)11-20(31)16-34/h7-10,12-14,17,20H,3-6,11,15-16,31H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine?
(3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine has a molecular weight of 468.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine is sourced from PubChem (CID 153220275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).