1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one

C24H28F3N3O3S — CID 70311047

IUPAC1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one
SMILESCc1cccc(S(=O)(=O)CCC(=O)N2[C@@H]3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)n1
InChIInChI=1S/C24H28F3N3O3S/c1-14-3-2-4-23(29-14)34(32,33)8-7-24(31)30-17-5-6-18(30)10-16(9-17)22(28)12-15-11-20(26)21(27)13-19(15)25/h2-4,11,13,16-18,22H,5-10,12,28H2,1H3/t16?,17-,18+,22?
InChIKeyZOTDZAFRASHPKC-CXOKAFIMSA-N
MW495.57 g/mol
LogP3.31
Rot. Bonds7

About 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one

1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one (PubChem CID 70311047) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one
PubChem CID70311047
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one
SMILESCc1cccc(S(=O)(=O)CCC(=O)N2[C@@H]3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)n1
InChIInChI=1S/C24H28F3N3O3S/c1-14-3-2-4-23(29-14)34(32,33)8-7-24(31)30-17-5-6-18(30)10-16(9-17)22(28)12-15-11-20(26)21(27)13-19(15)25/h2-4,11,13,16-18,22H,5-10,12,28H2,1H3/t16?,17-,18+,22?
InChIKeyZOTDZAFRASHPKC-CXOKAFIMSA-N
XLogP3.31
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one?
The IUPAC name of 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one (CID 70311047) is 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one is Cc1cccc(S(=O)(=O)CCC(=O)N2[C@@H]3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)n1.
What is the InChIKey of 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one?
The InChIKey is ZOTDZAFRASHPKC-CXOKAFIMSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-14-3-2-4-23(29-14)34(32,33)8-7-24(31)30-17-5-6-18(30)10-16(9-17)22(28)12-15-11-20(26)21(27)13-19(15)25/h2-4,11,13,16-18,22H,5-10,12,28H2,1H3/t16?,17-,18+,22?.
What are the key properties of 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one?
1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one has a molecular weight of 495.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(6-methyl-2-pyridinyl)sulfonyl]propan-1-one is sourced from PubChem (CID 70311047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).