[2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol

C23H30F3N5O3S — CID 143553548

IUPAC[2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol
SMILESCc1cnc(C(O)NCCS(=O)(=O)N2[C@@H]3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)cn1
InChIInChI=1S/C23H30F3N5O3S/c1-13-11-30-22(12-29-13)23(32)28-4-5-35(33,34)31-16-2-3-17(31)7-15(6-16)21(27)9-14-8-19(25)20(26)10-18(14)24/h8,10-12,15-17,21,23,28,32H,2-7,9,27H2,1H3/t15?,16-,17+,21?,23?
InChIKeyLKHHHEKYMNEVSS-LWEMVKECSA-N
MW513.59 g/mol
LogP1.93
Rot. Bonds9

About [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol

[2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol (PubChem CID 143553548) has the molecular formula C23H30F3N5O3S and a molecular weight of 513.59 g/mol. Its IUPAC name is [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol.

Molecular Properties

Compound Name[2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol
PubChem CID143553548
Molecular FormulaC23H30F3N5O3S
Molecular Weight513.59 g/mol
Exact Mass513.20
IUPAC Name[2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol
SMILESCc1cnc(C(O)NCCS(=O)(=O)N2[C@@H]3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)cn1
InChIInChI=1S/C23H30F3N5O3S/c1-13-11-30-22(12-29-13)23(32)28-4-5-35(33,34)31-16-2-3-17(31)7-15(6-16)21(27)9-14-8-19(25)20(26)10-18(14)24/h8,10-12,15-17,21,23,28,32H,2-7,9,27H2,1H3/t15?,16-,17+,21?,23?
InChIKeyLKHHHEKYMNEVSS-LWEMVKECSA-N
XLogP1.93
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol?
The IUPAC name of [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol (CID 143553548) is [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol.
What is the SMILES notation for [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol?
The canonical SMILES for [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol is Cc1cnc(C(O)NCCS(=O)(=O)N2[C@@H]3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)cn1.
What is the InChIKey of [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol?
The InChIKey is LKHHHEKYMNEVSS-LWEMVKECSA-N. The full InChI is InChI=1S/C23H30F3N5O3S/c1-13-11-30-22(12-29-13)23(32)28-4-5-35(33,34)31-16-2-3-17(31)7-15(6-16)21(27)9-14-8-19(25)20(26)10-18(14)24/h8,10-12,15-17,21,23,28,32H,2-7,9,27H2,1H3/t15?,16-,17+,21?,23?.
What are the key properties of [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol?
[2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol has a molecular weight of 513.59 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylamino]-(5-methylpyrazin-2-yl)methanol is sourced from PubChem (CID 143553548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).