3-amino-N-[(3R)-7-(9,9-difluoro-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

C26H29F2N5O2S — CID 166492985

IUPAC3-amino-N-[(3R)-7-(9,9-difluoro-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)C6(F)F)ccc4C3)sc2n1
InChIInChI=1S/C26H29F2N5O2S/c1-13-5-14(2)31-25-21(13)22(29)23(36-25)24(34)32-18-6-15-3-4-19(7-20(15)35-12-18)33-10-16-8-30-9-17(11-33)26(16,27)28/h3-5,7,16-18,30H,6,8-12,29H2,1-2H3,(H,32,34)/t16?,17?,18-/m1/s1
InChIKeyFFFIBRQBTVYUFM-DAWZGUTISA-N
MW513.61 g/mol
LogP3.52
Rot. Bonds3

About 3-amino-N-[(3R)-7-(9,9-difluoro-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)-7-(9,9-difluoro-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 166492985) has the molecular formula C26H29F2N5O2S and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-amino-N-[(3R)-7-(9,9-difluoro-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)-7-(9,9-difluoro-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 CID166492985
Molecular FormulaC26H29F2N5O2S
Molecular Weight513.61 g/mol
Exact Mass513.20
IUPAC Name3-amino-N-[(3R)-7-(9,9-difluoro-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)C6(F)F)ccc4C3)sc2n1
InChIInChI=1S/C26H29F2N5O2S/c1-13-5-14(2)31-25-21(13)22(29)23(36-25)24(34)32-18-6-15-3-4-19(7-20(15)35-12-18)33-10-16-8-30-9-17(11-33)26(16,27)28/h3-5,7,16-18,30H,6,8-12,29H2,1-2H3,(H,32,34)/t16?,17?,18-/m1/s1
InChIKeyFFFIBRQBTVYUFM-DAWZGUTISA-N
XLogP3.52
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[(3R)-7-(9,9-difluoro-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)-7-(9,9-difluoro-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)-7-(9,9-difluoro-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 166492985) is 3-amino-N-[(3R)-7-(9,9-difluoro-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)-7-(9,9-difluoro-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)-7-(9,9-difluoro-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)C6(F)F)ccc4C3)sc2n1.
What is the InChIKey of 3-amino-N-[(3R)-7-(9,9-difluoro-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 FFFIBRQBTVYUFM-DAWZGUTISA-N. The full InChI is InChI=1S/C26H29F2N5O2S/c1-13-5-14(2)31-25-21(13)22(29)23(36-25)24(34)32-18-6-15-3-4-19(7-20(15)35-12-18)33-10-16-8-30-9-17(11-33)26(16,27)28/h3-5,7,16-18,30H,6,8-12,29H2,1-2H3,(H,32,34)/t16?,17?,18-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-7-(9,9-difluoro-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)-7-(9,9-difluoro-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 513.61 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-7-(9,9-difluoro-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 166492985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).