3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C26H27FN6O2S — CID 166493130

IUPAC3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)N[C@H]3COc4c(C#N)c(N5CC6CCC(C5)N6)cc(F)c4C3)sc2n1
InChIInChI=1S/C26H27FN6O2S/c1-12-5-13(2)30-26-21(12)22(29)24(36-26)25(34)32-16-6-17-19(27)7-20(18(8-28)23(17)35-11-16)33-9-14-3-4-15(10-33)31-14/h5,7,14-16,31H,3-4,6,9-11,29H2,1-2H3,(H,32,34)/t14?,15?,16-/m1/s1
InChIKeyHQVIMWSKXSQIRW-UYSNPLJNSA-N
MW506.61 g/mol
LogP3.18
Rot. Bonds3

About 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 166493130) has the molecular formula C26H27FN6O2S and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID166493130
Molecular FormulaC26H27FN6O2S
Molecular Weight506.61 g/mol
Exact Mass506.19
IUPAC Name3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)N[C@H]3COc4c(C#N)c(N5CC6CCC(C5)N6)cc(F)c4C3)sc2n1
InChIInChI=1S/C26H27FN6O2S/c1-12-5-13(2)30-26-21(12)22(29)24(36-26)25(34)32-16-6-17-19(27)7-20(18(8-28)23(17)35-11-16)33-9-14-3-4-15(10-33)31-14/h5,7,14-16,31H,3-4,6,9-11,29H2,1-2H3,(H,32,34)/t14?,15?,16-/m1/s1
InChIKeyHQVIMWSKXSQIRW-UYSNPLJNSA-N
XLogP3.18
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 166493130) is 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(N)c(C(=O)N[C@H]3COc4c(C#N)c(N5CC6CCC(C5)N6)cc(F)c4C3)sc2n1.
What is the InChIKey of 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is HQVIMWSKXSQIRW-UYSNPLJNSA-N. The full InChI is InChI=1S/C26H27FN6O2S/c1-12-5-13(2)30-26-21(12)22(29)24(36-26)25(34)32-16-6-17-19(27)7-20(18(8-28)23(17)35-11-16)33-9-14-3-4-15(10-33)31-14/h5,7,14-16,31H,3-4,6,9-11,29H2,1-2H3,(H,32,34)/t14?,15?,16-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-8-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 166493130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).