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

C28H32F3N5O3S2 — CID 126702362

IUPACN-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[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(C)c4cnc(C(F)(F)F)nc4)CC2)OC(C)C3)nc1
InChIInChI=1S/C28H32F3N5O3S2/c1-4-41(38)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)39-27(24(19)40-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)
InChIKeyQVVARUBLPGPAEG-UHFFFAOYSA-N
MW607.72 g/mol
LogP5.02
Rot. Bonds7

About N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[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]-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 126702362) has the molecular formula C28H32F3N5O3S2 and a molecular weight of 607.72 g/mol. Its IUPAC name is N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[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]-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID126702362
Molecular FormulaC28H32F3N5O3S2
Molecular Weight607.72 g/mol
Exact Mass607.19
IUPAC NameN-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[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(C)c4cnc(C(F)(F)F)nc4)CC2)OC(C)C3)nc1
InChIInChI=1S/C28H32F3N5O3S2/c1-4-41(38)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)39-27(24(19)40-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)
InChIKeyQVVARUBLPGPAEG-UHFFFAOYSA-N
XLogP5.02
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 55.02
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]-5-methyl-1'-[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]-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 126702362) is N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[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]-5-methyl-1'-[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]-5-methyl-1'-[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(C)c4cnc(C(F)(F)F)nc4)CC2)OC(C)C3)nc1.
What is the InChIKey of N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is QVVARUBLPGPAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3S2/c1-4-41(38)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)39-27(24(19)40-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37).
What are the key properties of N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[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]-5-methyl-1'-[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 607.72 g/mol, XLogP of 5.02, 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]-5-methyl-1'-[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 126702362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).