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

C27H30F3N5O3S2 — CID 146214026

IUPACN-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1
InChIInChI=1S/C27H30F3N5O3S2/c1-3-40(37)21-5-4-20(31-16-21)15-32-24(36)22-12-18-6-11-38-26(23(18)39-22)7-9-35(10-8-26)17(2)19-13-33-25(34-14-19)27(28,29)30/h4-5,12-14,16-17H,3,6-11,15H2,1-2H3,(H,32,36)/t17-,40?/m1/s1
InChIKeyKCSMUKRSTRBLBX-BCUGGJGCSA-N
MW593.70 g/mol
LogP4.63
Rot. Bonds7

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

N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 146214026) has the molecular formula C27H30F3N5O3S2 and a molecular weight of 593.70 g/mol. Its IUPAC name is N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID146214026
Molecular FormulaC27H30F3N5O3S2
Molecular Weight593.70 g/mol
Exact Mass593.17
IUPAC NameN-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1
InChIInChI=1S/C27H30F3N5O3S2/c1-3-40(37)21-5-4-20(31-16-21)15-32-24(36)22-12-18-6-11-38-26(23(18)39-22)7-9-35(10-8-26)17(2)19-13-33-25(34-14-19)27(28,29)30/h4-5,12-14,16-17H,3,6-11,15H2,1-2H3,(H,32,36)/t17-,40?/m1/s1
InChIKeyKCSMUKRSTRBLBX-BCUGGJGCSA-N
XLogP4.63
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 146214026) is N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1.
What is the InChIKey of N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is KCSMUKRSTRBLBX-BCUGGJGCSA-N. The full InChI is InChI=1S/C27H30F3N5O3S2/c1-3-40(37)21-5-4-20(31-16-21)15-32-24(36)22-12-18-6-11-38-26(23(18)39-22)7-9-35(10-8-26)17(2)19-13-33-25(34-14-19)27(28,29)30/h4-5,12-14,16-17H,3,6-11,15H2,1-2H3,(H,32,36)/t17-,40?/m1/s1.
What are the key properties of N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 593.70 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 146214026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).