4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine

C26H30F2N4O — CID 24997336

IUPAC4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine
SMILESCOc1ccc2nccc(C[C@H](N)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H30F2N4O/c1-33-25-11-10-24-26(32-25)19(12-14-31-24)16-23(29)17-4-7-21(8-5-17)30-13-2-3-18-15-20(27)6-9-22(18)28/h2-3,6,9-12,14-15,17,21,23,30H,4-5,7-8,13,16,29H2,1H3/b3-2+/t17?,21?,23-/m0/s1
InChIKeyISBQYOVGYRHKPO-WRMPCARTSA-N
MW452.55 g/mol
LogP4.65
Rot. Bonds8

About 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine

4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine (PubChem CID 24997336) has the molecular formula C26H30F2N4O and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine
PubChem CID24997336
Molecular FormulaC26H30F2N4O
Molecular Weight452.55 g/mol
Exact Mass452.24
IUPAC Name4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine
SMILESCOc1ccc2nccc(C[C@H](N)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H30F2N4O/c1-33-25-11-10-24-26(32-25)19(12-14-31-24)16-23(29)17-4-7-21(8-5-17)30-13-2-3-18-15-20(27)6-9-22(18)28/h2-3,6,9-12,14-15,17,21,23,30H,4-5,7-8,13,16,29H2,1H3/b3-2+/t17?,21?,23-/m0/s1
InChIKeyISBQYOVGYRHKPO-WRMPCARTSA-N
XLogP4.65
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine?
The IUPAC name of 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine (CID 24997336) is 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine?
The canonical SMILES for 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine is COc1ccc2nccc(C[C@H](N)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1.
What is the InChIKey of 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine?
The InChIKey is ISBQYOVGYRHKPO-WRMPCARTSA-N. The full InChI is InChI=1S/C26H30F2N4O/c1-33-25-11-10-24-26(32-25)19(12-14-31-24)16-23(29)17-4-7-21(8-5-17)30-13-2-3-18-15-20(27)6-9-22(18)28/h2-3,6,9-12,14-15,17,21,23,30H,4-5,7-8,13,16,29H2,1H3/b3-2+/t17?,21?,23-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine?
4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine has a molecular weight of 452.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine is sourced from PubChem (CID 24997336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).