2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

C39H53F5N6O14S2 — CID 163810309

IUPAC2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1.NC/C(=C/F)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30FN3O7S.C16H22FN3O5S.C2HF3O2/c1-21(2,3)32-20(28)24-12-16(11-22)14-31-18-5-4-17(13-23-18)33(29,30)25-8-6-15(7-9-25)10-19(26)27;17-8-13(9-18)11-25-15-2-1-14(10-19-15)26(23,24)20-5-3-12(4-6-20)7-16(21)22;3-2(4,5)1(6)7/h4-5,11,13,15H,6-10,12,14H2,1-3H3,(H,24,28)(H,26,27);1-2,8,10,12H,3-7,9,11,18H2,(H,21,22);(H,6,7)/b;13-8-;
InChIKeyYPVLZZJOBSPDOY-LDAMUGNJSA-N
MW989.00 g/mol
LogP4.50
Rot. Bonds17

About 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 163810309) has the molecular formula C39H53F5N6O14S2 and a molecular weight of 989.00 g/mol. Its IUPAC name is 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID163810309
Molecular FormulaC39H53F5N6O14S2
Molecular Weight989.00 g/mol
Exact Mass988.30
IUPAC Name2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1.NC/C(=C/F)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30FN3O7S.C16H22FN3O5S.C2HF3O2/c1-21(2,3)32-20(28)24-12-16(11-22)14-31-18-5-4-17(13-23-18)33(29,30)25-8-6-15(7-9-25)10-19(26)27;17-8-13(9-18)11-25-15-2-1-14(10-19-15)26(23,24)20-5-3-12(4-6-20)7-16(21)22;3-2(4,5)1(6)7/h4-5,11,13,15H,6-10,12,14H2,1-3H3,(H,24,28)(H,26,27);1-2,8,10,12H,3-7,9,11,18H2,(H,21,22);(H,6,7)/b;13-8-;
InChIKeyYPVLZZJOBSPDOY-LDAMUGNJSA-N
XLogP4.50
TPSA295.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.00
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 163810309) is 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1.NC/C(=C/F)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YPVLZZJOBSPDOY-LDAMUGNJSA-N. The full InChI is InChI=1S/C21H30FN3O7S.C16H22FN3O5S.C2HF3O2/c1-21(2,3)32-20(28)24-12-16(11-22)14-31-18-5-4-17(13-23-18)33(29,30)25-8-6-15(7-9-25)10-19(26)27;17-8-13(9-18)11-25-15-2-1-14(10-19-15)26(23,24)20-5-3-12(4-6-20)7-16(21)22;3-2(4,5)1(6)7/h4-5,11,13,15H,6-10,12,14H2,1-3H3,(H,24,28)(H,26,27);1-2,8,10,12H,3-7,9,11,18H2,(H,21,22);(H,6,7)/b;13-8-;.
What are the key properties of 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 989.00 g/mol, XLogP of 4.50, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163810309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).