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

C25H25FN6O2S — CID 150294114

IUPAC3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CCC(C5)N6)c(C#N)c(F)c4C3)sc2n1
InChIInChI=1S/C25H25FN6O2S/c1-12-2-5-16-22(28)23(35-25(16)29-12)24(33)31-15-6-17-20(34-11-15)7-19(18(8-27)21(17)26)32-9-13-3-4-14(10-32)30-13/h2,5,7,13-15,30H,3-4,6,9-11,28H2,1H3,(H,31,33)/t13?,14?,15-/m1/s1
InChIKeyGIFOCTMBEAENPA-YMAMQOFZSA-N
MW492.58 g/mol
LogP2.87
Rot. Bonds3

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

3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 150294114) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID150294114
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CCC(C5)N6)c(C#N)c(F)c4C3)sc2n1
InChIInChI=1S/C25H25FN6O2S/c1-12-2-5-16-22(28)23(35-25(16)29-12)24(33)31-15-6-17-20(34-11-15)7-19(18(8-27)21(17)26)32-9-13-3-4-14(10-32)30-13/h2,5,7,13-15,30H,3-4,6,9-11,28H2,1H3,(H,31,33)/t13?,14?,15-/m1/s1
InChIKeyGIFOCTMBEAENPA-YMAMQOFZSA-N
XLogP2.87
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[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)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 150294114) is 3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CCC(C5)N6)c(C#N)c(F)c4C3)sc2n1.
What is the InChIKey of 3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is GIFOCTMBEAENPA-YMAMQOFZSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-12-2-5-16-22(28)23(35-25(16)29-12)24(33)31-15-6-17-20(34-11-15)7-19(18(8-27)21(17)26)32-9-13-3-4-14(10-32)30-13/h2,5,7,13-15,30H,3-4,6,9-11,28H2,1H3,(H,31,33)/t13?,14?,15-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(3R)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 2.87, 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)-6-cyano-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 150294114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).