tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H35FN6O3S — CID 146349654

IUPACtert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc2c(N)c(C(=O)NC3CCc4c(C#N)c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)cc(F)c4C3)sc2n1
InChIInChI=1S/C31H35FN6O3S/c1-16-5-9-21-26(34)27(42-29(21)35-16)28(39)36-17-6-10-20-22(11-17)24(32)12-25(23(20)13-33)37-14-18-7-8-19(15-37)38(18)30(40)41-31(2,3)4/h5,9,12,17-19H,6-8,10-11,14-15,34H2,1-4H3,(H,36,39)
InChIKeyCQLVEICWMYZELA-UHFFFAOYSA-N
MW590.73 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146349654) has the molecular formula C31H35FN6O3S and a molecular weight of 590.73 g/mol. Its IUPAC name is tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146349654
Molecular FormulaC31H35FN6O3S
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC Nametert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc2c(N)c(C(=O)NC3CCc4c(C#N)c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)cc(F)c4C3)sc2n1
InChIInChI=1S/C31H35FN6O3S/c1-16-5-9-21-26(34)27(42-29(21)35-16)28(39)36-17-6-10-20-22(11-17)24(32)12-25(23(20)13-33)37-14-18-7-8-19(15-37)38(18)30(40)41-31(2,3)4/h5,9,12,17-19H,6-8,10-11,14-15,34H2,1-4H3,(H,36,39)
InChIKeyCQLVEICWMYZELA-UHFFFAOYSA-N
XLogP5.07
TPSA124.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 146349654) is tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc2c(N)c(C(=O)NC3CCc4c(C#N)c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)cc(F)c4C3)sc2n1.
What is the InChIKey of tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CQLVEICWMYZELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3S/c1-16-5-9-21-26(34)27(42-29(21)35-16)28(39)36-17-6-10-20-22(11-17)24(32)12-25(23(20)13-33)37-14-18-7-8-19(15-37)38(18)30(40)41-31(2,3)4/h5,9,12,17-19H,6-8,10-11,14-15,34H2,1-4H3,(H,36,39).
What are the key properties of tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 590.73 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146349654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).