tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate

C37H40FN7O4S — CID 172532198

IUPACtert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(C(=O)N(c3nccc4sc(-c5ccc(C(C)(C)C(N)=O)cc5)cc34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1
InChIInChI=1S/C37H40FN7O4S/c1-36(2,3)49-35(48)44-17-7-8-25(20-44)45(33(46)26-14-11-23(18-28(26)38)29-21-43(6)42-41-29)32-27-19-31(50-30(27)15-16-40-32)22-9-12-24(13-10-22)37(4,5)34(39)47/h9-16,18-19,21,25H,7-8,17,20H2,1-6H3,(H2,39,47)/t25-/m1/s1
InChIKeyPLNFDWDGWJFLBF-RUZDIDTESA-N
MW697.84 g/mol
LogP6.71
Rot. Bonds7

About tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 172532198) has the molecular formula C37H40FN7O4S and a molecular weight of 697.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID172532198
Molecular FormulaC37H40FN7O4S
Molecular Weight697.84 g/mol
Exact Mass697.28
IUPAC Nametert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(C(=O)N(c3nccc4sc(-c5ccc(C(C)(C)C(N)=O)cc5)cc34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1
InChIInChI=1S/C37H40FN7O4S/c1-36(2,3)49-35(48)44-17-7-8-25(20-44)45(33(46)26-14-11-23(18-28(26)38)29-21-43(6)42-41-29)32-27-19-31(50-30(27)15-16-40-32)22-9-12-24(13-10-22)37(4,5)34(39)47/h9-16,18-19,21,25H,7-8,17,20H2,1-6H3,(H2,39,47)/t25-/m1/s1
InChIKeyPLNFDWDGWJFLBF-RUZDIDTESA-N
XLogP6.71
TPSA136.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 172532018
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 172532371
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532563
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532222
N-[2-[4-(dimethylcarbamoyl)phenyl]thieno[3,2-c]pyridin-4-yl]-2-fluoro-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
CID 172532266
N-(2-bromothieno[3,2-c]pyridin-4-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533626
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469
tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532080
tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532762
1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid
CID 172533165
2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532125
tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate (CID 172532198) is tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate is Cn1cc(-c2ccc(C(=O)N(c3nccc4sc(-c5ccc(C(C)(C)C(N)=O)cc5)cc34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1.
What is the InChIKey of tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is PLNFDWDGWJFLBF-RUZDIDTESA-N. The full InChI is InChI=1S/C37H40FN7O4S/c1-36(2,3)49-35(48)44-17-7-8-25(20-44)45(33(46)26-14-11-23(18-28(26)38)29-21-43(6)42-41-29)32-27-19-31(50-30(27)15-16-40-32)22-9-12-24(13-10-22)37(4,5)34(39)47/h9-16,18-19,21,25H,7-8,17,20H2,1-6H3,(H2,39,47)/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 697.84 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).