1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C27H31F2N5O2 — CID 157344941

IUPAC1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c1F
InChIInChI=1S/C27H31F2N5O2/c1-2-3-13-36-24-9-6-19(28)25(26(24)29)21-8-7-20(31)27(33-21)23(35)14-17-15-32-11-10-22(17)34-12-4-5-18(30)16-34/h6-11,15,18H,2-5,12-14,16,30-31H2,1H3/t18-/m0/s1
InChIKeyPPEYKALZEKESMP-SFHVURJKSA-N
MW495.57 g/mol
LogP4.54
Rot. Bonds9

About 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 157344941) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
PubChem CID157344941
Molecular FormulaC27H31F2N5O2
Molecular Weight495.57 g/mol
Exact Mass495.24
IUPAC Name1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c1F
InChIInChI=1S/C27H31F2N5O2/c1-2-3-13-36-24-9-6-19(28)25(26(24)29)21-8-7-20(31)27(33-21)23(35)14-17-15-32-11-10-22(17)34-12-4-5-18(30)16-34/h6-11,15,18H,2-5,12-14,16,30-31H2,1H3/t18-/m0/s1
InChIKeyPPEYKALZEKESMP-SFHVURJKSA-N
XLogP4.54
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 147319320
1-[3-amino-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 157302488
1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 158451136
6-[5-amino-6-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]pyridine-3-carboxamide
CID 157102130
2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
CID 158447913
1-[3-amino-6-(2-chlorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 149024931
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide
CID 51001895
2-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-1-(3-amino-6-pyridin-3-ylpyrazin-2-yl)ethanone
CID 147607647
3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-(5-ethoxy-2-fluorophenyl)pyridine-2-carboxamide
CID 77420793
2-[4-[3-amino-5-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-3-fluoro-2-pyridinyl]ethanone
CID 159639493
3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
CID 158526706
2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide
CID 161025500

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 157344941) is 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is CCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c1F.
What is the InChIKey of 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is PPEYKALZEKESMP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-2-3-13-36-24-9-6-19(28)25(26(24)29)21-8-7-20(31)27(33-21)23(35)14-17-15-32-11-10-22(17)34-12-4-5-18(30)16-34/h6-11,15,18H,2-5,12-14,16,30-31H2,1H3/t18-/m0/s1.
What are the key properties of 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 495.57 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 157344941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).