3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide

C31H30FN7O — CID 143951522

IUPAC3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide
SMILESNc1ccc(-c2cc(C(=O)NC3=CCCC=C3)ccc2F)nc1-c1cc2c(N3CCC[C@H](N)C3)ccnc2cn1
InChIInChI=1S/C31H30FN7O/c32-24-9-8-19(31(40)37-21-6-2-1-3-7-21)15-22(24)26-11-10-25(34)30(38-26)27-16-23-28(17-36-27)35-13-12-29(23)39-14-4-5-20(33)18-39/h2,6-13,15-17,20H,1,3-5,14,18,33-34H2,(H,37,40)/t20-/m0/s1
InChIKeyWHGKGENPUMHTJK-FQEVSTJZSA-N
MW535.63 g/mol
LogP4.97
Rot. Bonds5

About 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide

3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide (PubChem CID 143951522) has the molecular formula C31H30FN7O and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide.

Molecular Properties

Compound Name3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide
PubChem CID143951522
Molecular FormulaC31H30FN7O
Molecular Weight535.63 g/mol
Exact Mass535.25
IUPAC Name3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide
SMILESNc1ccc(-c2cc(C(=O)NC3=CCCC=C3)ccc2F)nc1-c1cc2c(N3CCC[C@H](N)C3)ccnc2cn1
InChIInChI=1S/C31H30FN7O/c32-24-9-8-19(31(40)37-21-6-2-1-3-7-21)15-22(24)26-11-10-25(34)30(38-26)27-16-23-28(17-36-27)35-13-12-29(23)39-14-4-5-20(33)18-39/h2,6-13,15-17,20H,1,3-5,14,18,33-34H2,(H,37,40)/t20-/m0/s1
InChIKeyWHGKGENPUMHTJK-FQEVSTJZSA-N
XLogP4.97
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide?
The IUPAC name of 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide (CID 143951522) is 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide.
What is the SMILES notation for 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide?
The canonical SMILES for 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide is Nc1ccc(-c2cc(C(=O)NC3=CCCC=C3)ccc2F)nc1-c1cc2c(N3CCC[C@H](N)C3)ccnc2cn1.
What is the InChIKey of 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide?
The InChIKey is WHGKGENPUMHTJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H30FN7O/c32-24-9-8-19(31(40)37-21-6-2-1-3-7-21)15-22(24)26-11-10-25(34)30(38-26)27-16-23-28(17-36-27)35-13-12-29(23)39-14-4-5-20(33)18-39/h2,6-13,15-17,20H,1,3-5,14,18,33-34H2,(H,37,40)/t20-/m0/s1.
What are the key properties of 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide?
3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide has a molecular weight of 535.63 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[4-[(3S)-3-aminopiperidin-1-yl]-1,7-naphthyridin-6-yl]-2-pyridinyl]-N-cyclohexa-1,5-dien-1-yl-4-fluorobenzamide is sourced from PubChem (CID 143951522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).