6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane

C53H51F6N7O6S2 — CID 158717868

IUPAC6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane
SMILESO=S(=O)(Oc1cccc2cc(F)ccc12)C(F)(F)F.Oc1cccc2cc(F)ccc12.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cc(F)ccc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C32H36FN7O2.C11H6F4O3S.C10H7FO.H2S/c1-4-30(41)40-16-15-39(19-25(40)18-34-2)31-27-12-14-38(29-9-5-7-22-17-23(33)10-11-26(22)29)20-28(27)35-32(36-31)42-21-24-8-6-13-37(24)3;12-8-4-5-9-7(6-8)2-1-3-10(9)18-19(16,17)11(13,14)15;11-8-4-5-9-7(6-8)2-1-3-10(9)12;/h4-5,7,9-11,17,24-25H,1,6,8,12-16,18-21H2,3H3;1-6H;1-6,12H;1H2/t24-,25?;;;/m0.../s1
InChIKeyIJNVHWSKXCMWQS-JBBRRTMGSA-N
MW1060.16 g/mol
LogP9.93
Rot. Bonds9

About 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane

6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane (PubChem CID 158717868) has the molecular formula C53H51F6N7O6S2 and a molecular weight of 1060.16 g/mol. Its IUPAC name is 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane.

Molecular Properties

Compound Name6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane
PubChem CID158717868
Molecular FormulaC53H51F6N7O6S2
Molecular Weight1060.16 g/mol
Exact Mass1059.32
IUPAC Name6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane
SMILESO=S(=O)(Oc1cccc2cc(F)ccc12)C(F)(F)F.Oc1cccc2cc(F)ccc12.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cc(F)ccc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C32H36FN7O2.C11H6F4O3S.C10H7FO.H2S/c1-4-30(41)40-16-15-39(19-25(40)18-34-2)31-27-12-14-38(29-9-5-7-22-17-23(33)10-11-26(22)29)20-28(27)35-32(36-31)42-21-24-8-6-13-37(24)3;12-8-4-5-9-7(6-8)2-1-3-10(9)18-19(16,17)11(13,14)15;11-8-4-5-9-7(6-8)2-1-3-10(9)12;/h4-5,7,9-11,17,24-25H,1,6,8,12-16,18-21H2,3H3;1-6H;1-6,12H;1H2/t24-,25?;;;/m0.../s1
InChIKeyIJNVHWSKXCMWQS-JBBRRTMGSA-N
XLogP9.93
TPSA133.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.16
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane?
The IUPAC name of 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane (CID 158717868) is 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane.
What is the SMILES notation for 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane?
The canonical SMILES for 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane is O=S(=O)(Oc1cccc2cc(F)ccc12)C(F)(F)F.Oc1cccc2cc(F)ccc12.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cc(F)ccc24)C3)CCN1C(=O)C=C.
What is the InChIKey of 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane?
The InChIKey is IJNVHWSKXCMWQS-JBBRRTMGSA-N. The full InChI is InChI=1S/C32H36FN7O2.C11H6F4O3S.C10H7FO.H2S/c1-4-30(41)40-16-15-39(19-25(40)18-34-2)31-27-12-14-38(29-9-5-7-22-17-23(33)10-11-26(22)29)20-28(27)35-32(36-31)42-21-24-8-6-13-37(24)3;12-8-4-5-9-7(6-8)2-1-3-10(9)18-19(16,17)11(13,14)15;11-8-4-5-9-7(6-8)2-1-3-10(9)12;/h4-5,7,9-11,17,24-25H,1,6,8,12-16,18-21H2,3H3;1-6H;1-6,12H;1H2/t24-,25?;;;/m0.../s1.
What are the key properties of 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane?
6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane has a molecular weight of 1060.16 g/mol, XLogP of 9.93, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoronaphthalen-1-ol;1-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(6-fluoronaphthalen-1-yl) trifluoromethanesulfonate;sulfane is sourced from PubChem (CID 158717868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).