(3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride

C19H21ClF3N3O3S — CID 175164947

IUPAC(3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
SMILESCCNC(=O)C1=CN(Cc2ccc(OC(F)(F)F)cc2)C2C(=O)[C@@H](N)CSC2=C1.Cl
InChIInChI=1S/C19H20F3N3O3S.ClH/c1-2-24-18(27)12-7-15-16(17(26)14(23)10-29-15)25(9-12)8-11-3-5-13(6-4-11)28-19(20,21)22;/h3-7,9,14,16H,2,8,10,23H2,1H3,(H,24,27);1H/t14-,16?;/m0./s1
InChIKeyIMQXKXGDUJHPKM-HBYWCBEISA-N
MW463.91 g/mol
LogP2.74
Rot. Bonds5

About (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride

(3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride (PubChem CID 175164947) has the molecular formula C19H21ClF3N3O3S and a molecular weight of 463.91 g/mol. Its IUPAC name is (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
PubChem CID175164947
Molecular FormulaC19H21ClF3N3O3S
Molecular Weight463.91 g/mol
Exact Mass463.09
IUPAC Name(3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
SMILESCCNC(=O)C1=CN(Cc2ccc(OC(F)(F)F)cc2)C2C(=O)[C@@H](N)CSC2=C1.Cl
InChIInChI=1S/C19H20F3N3O3S.ClH/c1-2-24-18(27)12-7-15-16(17(26)14(23)10-29-15)25(9-12)8-11-3-5-13(6-4-11)28-19(20,21)22;/h3-7,9,14,16H,2,8,10,23H2,1H3,(H,24,27);1H/t14-,16?;/m0./s1
InChIKeyIMQXKXGDUJHPKM-HBYWCBEISA-N
XLogP2.74
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride with MolForge

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Related Compounds

methyl (3R)-3-amino-5-[(4-chlorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
CID 175156610
(3R)-3-amino-N-butyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride
CID 175164931
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
CID 172865786
(3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134608938
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide
CID 175360147
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 143188086
2-amino-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61259411
2-amino-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258507
ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate
CID 177337689
2-amino-2-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pentanamide;hydrochloride
CID 119721542
tert-butyl N-[(3R)-7-(hydrazinecarbonyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874041

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride?
The IUPAC name of (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride (CID 175164947) is (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride.
What is the SMILES notation for (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride?
The canonical SMILES for (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride is CCNC(=O)C1=CN(Cc2ccc(OC(F)(F)F)cc2)C2C(=O)[C@@H](N)CSC2=C1.Cl.
What is the InChIKey of (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride?
The InChIKey is IMQXKXGDUJHPKM-HBYWCBEISA-N. The full InChI is InChI=1S/C19H20F3N3O3S.ClH/c1-2-24-18(27)12-7-15-16(17(26)14(23)10-29-15)25(9-12)8-11-3-5-13(6-4-11)28-19(20,21)22;/h3-7,9,14,16H,2,8,10,23H2,1H3,(H,24,27);1H/t14-,16?;/m0./s1.
What are the key properties of (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride?
(3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride has a molecular weight of 463.91 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-ethyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide;hydrochloride is sourced from PubChem (CID 175164947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).