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

C29H34F3N5O4S2 — CID 142419322

IUPAC(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4C)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C29H34F3N5O4S2/c1-5-43(39,40)22-7-6-21(33-15-22)14-34-26(38)24-13-20-12-17(2)41-28(25(20)42-24)8-10-37(11-9-28)19(4)23-16-35-27(29(30,31)32)36-18(23)3/h6-7,13,15-17,19H,5,8-12,14H2,1-4H3,(H,34,38)/t17-,19?/m0/s1
InChIKeyWBCHNLFEWRTAQD-KKFHFHRHSA-N
MW637.75 g/mol
LogP5.00
Rot. Bonds7

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

(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 142419322) has the molecular formula C29H34F3N5O4S2 and a molecular weight of 637.75 g/mol. Its IUPAC name is (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID142419322
Molecular FormulaC29H34F3N5O4S2
Molecular Weight637.75 g/mol
Exact Mass637.20
IUPAC Name(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4C)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C29H34F3N5O4S2/c1-5-43(39,40)22-7-6-21(33-15-22)14-34-26(38)24-13-20-12-17(2)41-28(25(20)42-24)8-10-37(11-9-28)19(4)23-16-35-27(29(30,31)32)36-18(23)3/h6-7,13,15-17,19H,5,8-12,14H2,1-4H3,(H,34,38)/t17-,19?/m0/s1
InChIKeyWBCHNLFEWRTAQD-KKFHFHRHSA-N
XLogP5.00
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 142419322) is (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-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 (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4C)CC2)O[C@@H](C)C3)nc1.
What is the InChIKey of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is WBCHNLFEWRTAQD-KKFHFHRHSA-N. The full InChI is InChI=1S/C29H34F3N5O4S2/c1-5-43(39,40)22-7-6-21(33-15-22)14-34-26(38)24-13-20-12-17(2)41-28(25(20)42-24)8-10-37(11-9-28)19(4)23-16-35-27(29(30,31)32)36-18(23)3/h6-7,13,15-17,19H,5,8-12,14H2,1-4H3,(H,34,38)/t17-,19?/m0/s1.
What are the key properties of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 637.75 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 142419322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).