2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate

C19H17ClF6N2O6S2 — CID 156550421

IUPAC2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate
SMILESC[C@@H]1[C@@H](CS(=O)(=O)CCOC(=O)C(F)(F)S(=O)(=O)F)CN1c1ccc(C(F)(F)F)c2cc(Cl)ncc12
InChIInChI=1S/C19H17ClF6N2O6S2/c1-10-11(9-35(30,31)5-4-34-17(29)19(24,25)36(26,32)33)8-28(10)15-3-2-14(18(21,22)23)12-6-16(20)27-7-13(12)15/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11-/m1/s1
InChIKeyKVIPNIPJTJZPOZ-GHMZBOCLSA-N
MW582.93 g/mol
LogP3.58
Rot. Bonds8

About 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate

2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate (PubChem CID 156550421) has the molecular formula C19H17ClF6N2O6S2 and a molecular weight of 582.93 g/mol. Its IUPAC name is 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate.

Molecular Properties

Compound Name2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate
PubChem CID156550421
Molecular FormulaC19H17ClF6N2O6S2
Molecular Weight582.93 g/mol
Exact Mass582.01
IUPAC Name2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate
SMILESC[C@@H]1[C@@H](CS(=O)(=O)CCOC(=O)C(F)(F)S(=O)(=O)F)CN1c1ccc(C(F)(F)F)c2cc(Cl)ncc12
InChIInChI=1S/C19H17ClF6N2O6S2/c1-10-11(9-35(30,31)5-4-34-17(29)19(24,25)36(26,32)33)8-28(10)15-3-2-14(18(21,22)23)12-6-16(20)27-7-13(12)15/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11-/m1/s1
InChIKeyKVIPNIPJTJZPOZ-GHMZBOCLSA-N
XLogP3.58
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.93
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate?
The IUPAC name of 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate (CID 156550421) is 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate.
What is the SMILES notation for 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate?
The canonical SMILES for 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate is C[C@@H]1[C@@H](CS(=O)(=O)CCOC(=O)C(F)(F)S(=O)(=O)F)CN1c1ccc(C(F)(F)F)c2cc(Cl)ncc12.
What is the InChIKey of 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate?
The InChIKey is KVIPNIPJTJZPOZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C19H17ClF6N2O6S2/c1-10-11(9-35(30,31)5-4-34-17(29)19(24,25)36(26,32)33)8-28(10)15-3-2-14(18(21,22)23)12-6-16(20)27-7-13(12)15/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate?
2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate has a molecular weight of 582.93 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate is sourced from PubChem (CID 156550421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).