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

C29H34F3N5O4S2 — CID 142419257

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OC(C)(C)C3)nc1
InChIInChI=1S/C29H34F3N5O4S2/c1-5-43(39,40)22-7-6-21(33-17-22)16-34-25(38)23-12-19-13-27(3,4)41-28(24(19)42-23)8-10-37(11-9-28)18(2)20-14-35-26(36-15-20)29(30,31)32/h6-7,12,14-15,17-18H,5,8-11,13,16H2,1-4H3,(H,34,38)/t18-/m1/s1
InChIKeyQIYAHWJLMQLCDQ-GOSISDBHSA-N
MW637.75 g/mol
LogP5.08
Rot. Bonds7

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

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 142419257) has the molecular formula C29H34F3N5O4S2 and a molecular weight of 637.75 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID142419257
Molecular FormulaC29H34F3N5O4S2
Molecular Weight637.75 g/mol
Exact Mass637.20
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OC(C)(C)C3)nc1
InChIInChI=1S/C29H34F3N5O4S2/c1-5-43(39,40)22-7-6-21(33-17-22)16-34-25(38)23-12-19-13-27(3,4)41-28(24(19)42-23)8-10-37(11-9-28)18(2)20-14-35-26(36-15-20)29(30,31)32/h6-7,12,14-15,17-18H,5,8-11,13,16H2,1-4H3,(H,34,38)/t18-/m1/s1
InChIKeyQIYAHWJLMQLCDQ-GOSISDBHSA-N
XLogP5.08
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide with MolForge

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Related Compounds

CID 126644142
CID 126644142
CID 126644564
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CID 126669412
CID 126669412
CID 126669595
CID 126669595
CID 135317268
CID 135317268
CID 166630208
CID 166630208
CID 135316758
CID 135316758
CID 142419262
CID 142419262
CID 142419283
CID 142419283
CID 142419319
CID 142419319
CID 142419345
CID 142419345
CID 146369915
CID 146369915

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 142419257) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OC(C)(C)C3)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is QIYAHWJLMQLCDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H34F3N5O4S2/c1-5-43(39,40)22-7-6-21(33-17-22)16-34-25(38)23-12-19-13-27(3,4)41-28(24(19)42-23)8-10-37(11-9-28)18(2)20-14-35-26(36-15-20)29(30,31)32/h6-7,12,14-15,17-18H,5,8-11,13,16H2,1-4H3,(H,34,38)/t18-/m1/s1.
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 637.75 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5,5-dimethyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 142419257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).