[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C22H21F2N7O5S — CID 166573216

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3[C@H]4CS(=O)(=O)C[C@@H]34)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H21F2N7O5S/c1-10(13-5-11(23)6-26-19(13)24)36-22(33)28-20-18(29-30-31(20)2)16-4-3-12(7-25-16)27-21(32)17-14-8-37(34,35)9-15(14)17/h3-7,10,14-15,17H,8-9H2,1-2H3,(H,27,32)(H,28,33)/t10-,14-,15+,17?/m1/s1
InChIKeyKFLGFBQOWKUNTN-DSNYRICASA-N
MW533.52 g/mol
LogP2.09
Rot. Bonds6

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 166573216) has the molecular formula C22H21F2N7O5S and a molecular weight of 533.52 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID166573216
Molecular FormulaC22H21F2N7O5S
Molecular Weight533.52 g/mol
Exact Mass533.13
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3[C@H]4CS(=O)(=O)C[C@@H]34)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H21F2N7O5S/c1-10(13-5-11(23)6-26-19(13)24)36-22(33)28-20-18(29-30-31(20)2)16-4-3-12(7-25-16)27-21(32)17-14-8-37(34,35)9-15(14)17/h3-7,10,14-15,17H,8-9H2,1-2H3,(H,27,32)(H,28,33)/t10-,14-,15+,17?/m1/s1
InChIKeyKFLGFBQOWKUNTN-DSNYRICASA-N
XLogP2.09
TPSA158.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 166573216) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3[C@H]4CS(=O)(=O)C[C@@H]34)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is KFLGFBQOWKUNTN-DSNYRICASA-N. The full InChI is InChI=1S/C22H21F2N7O5S/c1-10(13-5-11(23)6-26-19(13)24)36-22(33)28-20-18(29-30-31(20)2)16-4-3-12(7-25-16)27-21(32)17-14-8-37(34,35)9-15(14)17/h3-7,10,14-15,17H,8-9H2,1-2H3,(H,27,32)(H,28,33)/t10-,14-,15+,17?/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 533.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 166573216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).