[(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol

C28H34F3N5O4S2 — CID 126702768

IUPAC[(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
SMILESCCS(=O)(=O)c1ccc(CNC(O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)O[C@H](C)C3)nc1
InChIInChI=1S/C28H34F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18,25,33,37H,4,7-11,15H2,1-3H3/t17-,18?,25?/m1/s1
InChIKeyCXGPHNTZRYXGOF-ZEQOPOFZSA-N
MW625.74 g/mol
LogP4.54
Rot. Bonds8

About [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol

[(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol (PubChem CID 126702768) has the molecular formula C28H34F3N5O4S2 and a molecular weight of 625.74 g/mol. Its IUPAC name is [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol.

Molecular Properties

Compound Name[(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
PubChem CID126702768
Molecular FormulaC28H34F3N5O4S2
Molecular Weight625.74 g/mol
Exact Mass625.20
IUPAC Name[(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
SMILESCCS(=O)(=O)c1ccc(CNC(O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)O[C@H](C)C3)nc1
InChIInChI=1S/C28H34F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18,25,33,37H,4,7-11,15H2,1-3H3/t17-,18?,25?/m1/s1
InChIKeyCXGPHNTZRYXGOF-ZEQOPOFZSA-N
XLogP4.54
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.74
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol?
The IUPAC name of [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol (CID 126702768) is [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol.
What is the SMILES notation for [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol?
The canonical SMILES for [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol is CCS(=O)(=O)c1ccc(CNC(O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)O[C@H](C)C3)nc1.
What is the InChIKey of [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol?
The InChIKey is CXGPHNTZRYXGOF-ZEQOPOFZSA-N. The full InChI is InChI=1S/C28H34F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18,25,33,37H,4,7-11,15H2,1-3H3/t17-,18?,25?/m1/s1.
What are the key properties of [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol?
[(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol has a molecular weight of 625.74 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethylsulfonyl-2-pyridinyl)methylamino]-[(5R)-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol is sourced from PubChem (CID 126702768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).