3-amino-N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C26H26F5N5O2S — CID 166493063

IUPAC3-amino-N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CNCC(C5)C6(F)F)ccc4C3)sc2n1
InChIInChI=1S/C26H26F5N5O2S/c1-12-4-18(26(29,30)31)20-21(32)22(39-24(20)34-12)23(37)35-16-5-13-2-3-17(6-19(13)38-11-16)36-9-14-7-33-8-15(10-36)25(14,27)28/h2-4,6,14-16,33H,5,7-11,32H2,1H3,(H,35,37)/t14?,15?,16-/m1/s1
InChIKeyAYSHEFCWPSAXND-UYSNPLJNSA-N
MW567.58 g/mol
LogP4.23
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]-6-methyl-4-(trifluoromethyl)thieno[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]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 166493063) has the molecular formula C26H26F5N5O2S and a molecular weight of 567.58 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]-6-methyl-4-(trifluoromethyl)thieno[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]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID166493063
Molecular FormulaC26H26F5N5O2S
Molecular Weight567.58 g/mol
Exact Mass567.17
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]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CNCC(C5)C6(F)F)ccc4C3)sc2n1
InChIInChI=1S/C26H26F5N5O2S/c1-12-4-18(26(29,30)31)20-21(32)22(39-24(20)34-12)23(37)35-16-5-13-2-3-17(6-19(13)38-11-16)36-9-14-7-33-8-15(10-36)25(14,27)28/h2-4,6,14-16,33H,5,7-11,32H2,1H3,(H,35,37)/t14?,15?,16-/m1/s1
InChIKeyAYSHEFCWPSAXND-UYSNPLJNSA-N
XLogP4.23
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 54.23
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]-6-methyl-4-(trifluoromethyl)thieno[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]-6-methyl-4-(trifluoromethyl)thieno[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]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 166493063) 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]-6-methyl-4-(trifluoromethyl)thieno[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]-6-methyl-4-(trifluoromethyl)thieno[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]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)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]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is AYSHEFCWPSAXND-UYSNPLJNSA-N. The full InChI is InChI=1S/C26H26F5N5O2S/c1-12-4-18(26(29,30)31)20-21(32)22(39-24(20)34-12)23(37)35-16-5-13-2-3-17(6-19(13)38-11-16)36-9-14-7-33-8-15(10-36)25(14,27)28/h2-4,6,14-16,33H,5,7-11,32H2,1H3,(H,35,37)/t14?,15?,16-/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]-6-methyl-4-(trifluoromethyl)thieno[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]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 567.58 g/mol, XLogP of 4.23, 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]-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 166493063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).