3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide

C24H25FN6OS — CID 155551129

IUPAC3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(C#N)c3)c(N)c2cc1F
InChIInChI=1S/C24H25FN6OS/c1-13-19(25)9-18-21(27)22(33-24(18)29-13)23(32)28-7-6-14-2-5-20(15(8-14)10-26)31-11-16-3-4-17(12-31)30-16/h2,5,8-9,16-17,30H,3-4,6-7,11-12,27H2,1H3,(H,28,32)
InChIKeyCTGYQXHVWDRZDH-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.11
Rot. Bonds5

About 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155551129) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155551129
Molecular FormulaC24H25FN6OS
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(C#N)c3)c(N)c2cc1F
InChIInChI=1S/C24H25FN6OS/c1-13-19(25)9-18-21(27)22(33-24(18)29-13)23(32)28-7-6-14-2-5-20(15(8-14)10-26)31-11-16-3-4-17(12-31)30-16/h2,5,8-9,16-17,30H,3-4,6-7,11-12,27H2,1H3,(H,28,32)
InChIKeyCTGYQXHVWDRZDH-UHFFFAOYSA-N
XLogP3.11
TPSA107.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155551129) is 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(C#N)c3)c(N)c2cc1F.
What is the InChIKey of 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is CTGYQXHVWDRZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6OS/c1-13-19(25)9-18-21(27)22(33-24(18)29-13)23(32)28-7-6-14-2-5-20(15(8-14)10-26)31-11-16-3-4-17(12-31)30-16/h2,5,8-9,16-17,30H,3-4,6-7,11-12,27H2,1H3,(H,28,32).
What are the key properties of 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155551129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).