3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

C22H18F3NO3S — CID 147220533

IUPAC3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@H]1CCOc2cc(-c3csc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)20-10-16(12-30-20)14-3-4-17-13(6-8-29-19(17)9-14)1-2-15-11-26-7-5-18(15)21(27)28/h3-5,7,9-13H,1-2,6,8H2,(H,27,28)/t13-/m0/s1
InChIKeyCGYZSFXLUPWYFB-ZDUSSCGKSA-N
MW433.45 g/mol
LogP6.03
Rot. Bonds5

About 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147220533) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID147220533
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@H]1CCOc2cc(-c3csc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)20-10-16(12-30-20)14-3-4-17-13(6-8-29-19(17)9-14)1-2-15-11-26-7-5-18(15)21(27)28/h3-5,7,9-13H,1-2,6,8H2,(H,27,28)/t13-/m0/s1
InChIKeyCGYZSFXLUPWYFB-ZDUSSCGKSA-N
XLogP6.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(6-Methoxy-3-pyridinyl)-2-thiophen-3-ylchromen-4-one
CID 44202193
US10106534, Example 33
CID 118597638
US10106534, Example 36
CID 118597778
US10106534, Example 34
CID 118598234
N-(2-(thiophen-2-yl)ethyl)-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363800
N-((5-methylthiophen-3-yl) methyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363821
N-(thiophen-2-ylmethyl)-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363832
N-(thiophen-3-ylmethyl)-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363866
US10106534, Example 37
CID 118598416
6-Thiophen-2-yl-2-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydrochromen-4-one
CID 134958029
2-[2-Methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10208553
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-2-ylsulfanyl)ethyl]piperidin-3-yl]acetic acid
CID 21346684

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 147220533) is 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC[C@H]1CCOc2cc(-c3csc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is CGYZSFXLUPWYFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c23-22(24,25)20-10-16(12-30-20)14-3-4-17-13(6-8-29-19(17)9-14)1-2-15-11-26-7-5-18(15)21(27)28/h3-5,7,9-13H,1-2,6,8H2,(H,27,28)/t13-/m0/s1.
What are the key properties of 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 433.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147220533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).