3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C24H27FN4OS — CID 155544136

IUPAC3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(C4C[C@H]5CC[C@@H](C4)N5)cc3F)sc2n1
InChIInChI=1S/C24H27FN4OS/c1-13-2-7-19-21(26)22(31-24(19)28-13)23(30)27-9-8-14-3-4-15(12-20(14)25)16-10-17-5-6-18(11-16)29-17/h2-4,7,12,16-18,29H,5-6,8-11,26H2,1H3,(H,27,30)/t16?,17-,18+
InChIKeyMZJGXZMZNQQNAN-AYHJJNSGSA-N
MW438.57 g/mol
LogP4.30
Rot. Bonds5

About 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155544136) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155544136
Molecular FormulaC24H27FN4OS
Molecular Weight438.57 g/mol
Exact Mass438.19
IUPAC Name3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(C4C[C@H]5CC[C@@H](C4)N5)cc3F)sc2n1
InChIInChI=1S/C24H27FN4OS/c1-13-2-7-19-21(26)22(31-24(19)28-13)23(30)27-9-8-14-3-4-15(12-20(14)25)16-10-17-5-6-18(11-16)29-17/h2-4,7,12,16-18,29H,5-6,8-11,26H2,1H3,(H,27,30)/t16?,17-,18+
InChIKeyMZJGXZMZNQQNAN-AYHJJNSGSA-N
XLogP4.30
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155544136) is 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(C4C[C@H]5CC[C@@H](C4)N5)cc3F)sc2n1.
What is the InChIKey of 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MZJGXZMZNQQNAN-AYHJJNSGSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-13-2-7-19-21(26)22(31-24(19)28-13)23(30)27-9-8-14-3-4-15(12-20(14)25)16-10-17-5-6-18(11-16)29-17/h2-4,7,12,16-18,29H,5-6,8-11,26H2,1H3,(H,27,30)/t16?,17-,18+.
What are the key properties of 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155544136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).