ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride

C25H42F3N5O4 — CID 162730083

IUPACethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride
SMILESCC.COC(=O)C[C@@H]1CN(c2ccc(/C(N)=C(\COC3CCCCO3)N(C)N)nc2C)CC(F)(F)C1.F
InChIInChI=1S/C23H35F2N5O4.C2H6.FH/c1-15-18(30-12-16(10-20(31)32-3)11-23(24,25)14-30)8-7-17(28-15)22(26)19(29(2)27)13-34-21-6-4-5-9-33-21;1-2;/h7-8,16,21H,4-6,9-14,26-27H2,1-3H3;1-2H3;1H/b22-19-;;/t16-,21?;;/m0../s1
InChIKeyWLXZBKMLXWXLGZ-GIMHNXTOSA-N
MW533.64 g/mol
LogP3.57
Rot. Bonds8

About ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride

ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride (PubChem CID 162730083) has the molecular formula C25H42F3N5O4 and a molecular weight of 533.64 g/mol. Its IUPAC name is ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride.

Molecular Properties

Compound Nameethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride
PubChem CID162730083
Molecular FormulaC25H42F3N5O4
Molecular Weight533.64 g/mol
Exact Mass533.32
IUPAC Nameethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride
SMILESCC.COC(=O)C[C@@H]1CN(c2ccc(/C(N)=C(\COC3CCCCO3)N(C)N)nc2C)CC(F)(F)C1.F
InChIInChI=1S/C23H35F2N5O4.C2H6.FH/c1-15-18(30-12-16(10-20(31)32-3)11-23(24,25)14-30)8-7-17(28-15)22(26)19(29(2)27)13-34-21-6-4-5-9-33-21;1-2;/h7-8,16,21H,4-6,9-14,26-27H2,1-3H3;1-2H3;1H/b22-19-;;/t16-,21?;;/m0../s1
InChIKeyWLXZBKMLXWXLGZ-GIMHNXTOSA-N
XLogP3.57
TPSA116.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride with MolForge

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Related Compounds

ethyl 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-hydroxyprop-1-enyl]-2-ethyl-4-fluoro-3-pyridinyl]piperidin-3-yl]acetate
CID 162729888
methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162730323
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 163746321
ethyl 2-[(3R)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 169096051
Methyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5-fluoropiperidin-3-yl]acetate
CID 169096060
2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 169096085
methyl 2-[(3S,5S)-1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5-fluoropiperidin-3-yl]acetate
CID 169096136
ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 169096190
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096244
tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 170742083
tert-butyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 170742113
Tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 175538270

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride?
The IUPAC name of ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride (CID 162730083) is ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride.
What is the SMILES notation for ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride?
The canonical SMILES for ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride is CC.COC(=O)C[C@@H]1CN(c2ccc(/C(N)=C(\COC3CCCCO3)N(C)N)nc2C)CC(F)(F)C1.F.
What is the InChIKey of ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride?
The InChIKey is WLXZBKMLXWXLGZ-GIMHNXTOSA-N. The full InChI is InChI=1S/C23H35F2N5O4.C2H6.FH/c1-15-18(30-12-16(10-20(31)32-3)11-23(24,25)14-30)8-7-17(28-15)22(26)19(29(2)27)13-34-21-6-4-5-9-33-21;1-2;/h7-8,16,21H,4-6,9-14,26-27H2,1-3H3;1-2H3;1H/b22-19-;;/t16-,21?;;/m0../s1.
What are the key properties of ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride?
ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride has a molecular weight of 533.64 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride is sourced from PubChem (CID 162730083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).