1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C24H25F2N5O2 — CID 146795473

IUPAC1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCOc1ccc(F)cc1-c1nc(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)c(N)cc1F
InChIInChI=1S/C24H25F2N5O2/c1-33-22-5-4-15(25)10-17(22)23-18(26)11-19(28)24(30-23)21(32)9-14-12-29-7-6-20(14)31-8-2-3-16(27)13-31/h4-7,10-12,16H,2-3,8-9,13,27-28H2,1H3/t16-/m0/s1
InChIKeyRWRAXCXUILMISE-INIZCTEOSA-N
MW453.49 g/mol
LogP3.37
Rot. Bonds6

About 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 146795473) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
PubChem CID146795473
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCOc1ccc(F)cc1-c1nc(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)c(N)cc1F
InChIInChI=1S/C24H25F2N5O2/c1-33-22-5-4-15(25)10-17(22)23-18(26)11-19(28)24(30-23)21(32)9-14-12-29-7-6-20(14)31-8-2-3-16(27)13-31/h4-7,10-12,16H,2-3,8-9,13,27-28H2,1H3/t16-/m0/s1
InChIKeyRWRAXCXUILMISE-INIZCTEOSA-N
XLogP3.37
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 146795473) is 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is COc1ccc(F)cc1-c1nc(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)c(N)cc1F.
What is the InChIKey of 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is RWRAXCXUILMISE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-33-22-5-4-15(25)10-17(22)23-18(26)11-19(28)24(30-23)21(32)9-14-12-29-7-6-20(14)31-8-2-3-16(27)13-31/h4-7,10-12,16H,2-3,8-9,13,27-28H2,1H3/t16-/m0/s1.
What are the key properties of 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 453.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-fluoro-6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 146795473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).