(1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol

C26H30F2N4O2 — CID 24999181

IUPAC(1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2nccc([C@H](O)[C@@H](N)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H30F2N4O2/c1-34-23-11-10-22-25(32-23)20(12-14-31-22)26(33)24(29)16-4-7-19(8-5-16)30-13-2-3-17-15-18(27)6-9-21(17)28/h2-3,6,9-12,14-16,19,24,26,30,33H,4-5,7-8,13,29H2,1H3/b3-2+/t16?,19?,24-,26-/m0/s1
InChIKeyDIZMDLNQNVRZLI-RFQBQIKDSA-N
MW468.55 g/mol
LogP4.14
Rot. Bonds8

About (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol

(1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol (PubChem CID 24999181) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol.

Molecular Properties

Compound Name(1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
PubChem CID24999181
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2nccc([C@H](O)[C@@H](N)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H30F2N4O2/c1-34-23-11-10-22-25(32-23)20(12-14-31-22)26(33)24(29)16-4-7-19(8-5-16)30-13-2-3-17-15-18(27)6-9-21(17)28/h2-3,6,9-12,14-16,19,24,26,30,33H,4-5,7-8,13,29H2,1H3/b3-2+/t16?,19?,24-,26-/m0/s1
InChIKeyDIZMDLNQNVRZLI-RFQBQIKDSA-N
XLogP4.14
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The IUPAC name of (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol (CID 24999181) is (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol.
What is the SMILES notation for (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The canonical SMILES for (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol is COc1ccc2nccc([C@H](O)[C@@H](N)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1.
What is the InChIKey of (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The InChIKey is DIZMDLNQNVRZLI-RFQBQIKDSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-34-23-11-10-22-25(32-23)20(12-14-31-22)26(33)24(29)16-4-7-19(8-5-16)30-13-2-3-17-15-18(27)6-9-21(17)28/h2-3,6,9-12,14-16,19,24,26,30,33H,4-5,7-8,13,29H2,1H3/b3-2+/t16?,19?,24-,26-/m0/s1.
What are the key properties of (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol?
(1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol has a molecular weight of 468.55 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol is sourced from PubChem (CID 24999181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).