3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide

C28H33FN6O3 — CID 158526706

IUPAC3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCOC1CCN(c2ccncc2CC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)CC1N
InChIInChI=1S/C28H33FN6O3/c1-16(2)33-28(37)17-4-5-20(29)19(12-17)23-7-6-21(30)27(34-23)25(36)13-18-14-32-10-8-24(18)35-11-9-26(38-3)22(31)15-35/h4-8,10,12,14,16,22,26H,9,11,13,15,30-31H2,1-3H3,(H,33,37)
InChIKeyYOXLJYWTLMUFJY-UHFFFAOYSA-N
MW520.61 g/mol
LogP2.98
Rot. Bonds8

About 3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide

3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 158526706) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
PubChem CID158526706
Molecular FormulaC28H33FN6O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCOC1CCN(c2ccncc2CC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)CC1N
InChIInChI=1S/C28H33FN6O3/c1-16(2)33-28(37)17-4-5-20(29)19(12-17)23-7-6-21(30)27(34-23)25(36)13-18-14-32-10-8-24(18)35-11-9-26(38-3)22(31)15-35/h4-8,10,12,14,16,22,26H,9,11,13,15,30-31H2,1-3H3,(H,33,37)
InChIKeyYOXLJYWTLMUFJY-UHFFFAOYSA-N
XLogP2.98
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 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) is 3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide is COC1CCN(c2ccncc2CC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)CC1N.
What is the InChIKey of 3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is YOXLJYWTLMUFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-16(2)33-28(37)17-4-5-20(29)19(12-17)23-7-6-21(30)27(34-23)25(36)13-18-14-32-10-8-24(18)35-11-9-26(38-3)22(31)15-35/h4-8,10,12,14,16,22,26H,9,11,13,15,30-31H2,1-3H3,(H,33,37).
What are the key properties of 3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?
3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 520.61 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 158526706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).