3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C25H28FN5O3S — CID 137489602

IUPAC3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-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]3COc4cc(N5CC6CNCC(C5)O6)cc(F)c4C3)sc2n1
InChIInChI=1S/C25H28FN5O3S/c1-12-3-13(2)29-25-21(12)22(27)23(35-25)24(32)30-14-4-18-19(26)5-15(6-20(18)33-11-14)31-9-16-7-28-8-17(10-31)34-16/h3,5-6,14,16-17,28H,4,7-11,27H2,1-2H3,(H,30,32)/t14-,16?,17?/m1/s1
InChIKeyOIFIQOMHBPJUSG-ODIFPOPNSA-N
MW497.60 g/mol
LogP2.54
Rot. Bonds3

About 3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 137489602) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID137489602
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-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]3COc4cc(N5CC6CNCC(C5)O6)cc(F)c4C3)sc2n1
InChIInChI=1S/C25H28FN5O3S/c1-12-3-13(2)29-25-21(12)22(27)23(35-25)24(32)30-14-4-18-19(26)5-15(6-20(18)33-11-14)31-9-16-7-28-8-17(10-31)34-16/h3,5-6,14,16-17,28H,4,7-11,27H2,1-2H3,(H,30,32)/t14-,16?,17?/m1/s1
InChIKeyOIFIQOMHBPJUSG-ODIFPOPNSA-N
XLogP2.54
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-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)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 137489602) is 3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-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)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-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]3COc4cc(N5CC6CNCC(C5)O6)cc(F)c4C3)sc2n1.
What is the InChIKey of 3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is OIFIQOMHBPJUSG-ODIFPOPNSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-12-3-13(2)29-25-21(12)22(27)23(35-25)24(32)30-14-4-18-19(26)5-15(6-20(18)33-11-14)31-9-16-7-28-8-17(10-31)34-16/h3,5-6,14,16-17,28H,4,7-11,27H2,1-2H3,(H,30,32)/t14-,16?,17?/m1/s1.
What are the key properties of 3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(3R)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 2.54, 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)-5-fluoro-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 137489602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).