7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

C26H27F2N5O4S — CID 137480578

IUPAC7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CN(C(=O)O)CC(C5)C6(F)F)ccc4C3)sc2n1
InChIInChI=1S/C26H27F2N5O4S/c1-13-2-5-19-21(29)22(38-24(19)30-13)23(34)31-17-6-14-3-4-18(7-20(14)37-12-17)32-8-15-10-33(25(35)36)11-16(9-32)26(15,27)28/h2-5,7,15-17H,6,8-12,29H2,1H3,(H,31,34)(H,35,36)/t15?,16?,17-/m1/s1
InChIKeyVNAOKGDPASPWRD-OFLPRAFFSA-N
MW543.60 g/mol
LogP3.60
Rot. Bonds3

About 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 137480578) has the molecular formula C26H27F2N5O4S and a molecular weight of 543.60 g/mol. Its IUPAC name is 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID137480578
Molecular FormulaC26H27F2N5O4S
Molecular Weight543.60 g/mol
Exact Mass543.18
IUPAC Name7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CN(C(=O)O)CC(C5)C6(F)F)ccc4C3)sc2n1
InChIInChI=1S/C26H27F2N5O4S/c1-13-2-5-19-21(29)22(38-24(19)30-13)23(34)31-17-6-14-3-4-18(7-20(14)37-12-17)32-8-15-10-33(25(35)36)11-16(9-32)26(15,27)28/h2-5,7,15-17H,6,8-12,29H2,1H3,(H,31,34)(H,35,36)/t15?,16?,17-/m1/s1
InChIKeyVNAOKGDPASPWRD-OFLPRAFFSA-N
XLogP3.60
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 137480578) is 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CN(C(=O)O)CC(C5)C6(F)F)ccc4C3)sc2n1.
What is the InChIKey of 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is VNAOKGDPASPWRD-OFLPRAFFSA-N. The full InChI is InChI=1S/C26H27F2N5O4S/c1-13-2-5-19-21(29)22(38-24(19)30-13)23(34)31-17-6-14-3-4-18(7-20(14)37-12-17)32-8-15-10-33(25(35)36)11-16(9-32)26(15,27)28/h2-5,7,15-17H,6,8-12,29H2,1H3,(H,31,34)(H,35,36)/t15?,16?,17-/m1/s1.
What are the key properties of 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 543.60 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 137480578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).