3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide

C24H27F2N5OS — CID 153311110

IUPAC3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)c(N)c2cc1F
InChIInChI=1S/C24H27F2N5OS/c1-12(9-28-23(32)22-21(27)17-8-18(25)13(2)29-24(17)33-22)14-3-6-20(19(26)7-14)31-10-15-4-5-16(11-31)30-15/h3,6-8,12,15-16,30H,4-5,9-11,27H2,1-2H3,(H,28,32)/t12-,15?,16?/m1/s1
InChIKeyHPKDXUMDAFPRKD-UWTIGNOOSA-N
MW471.58 g/mol
LogP3.94
Rot. Bonds5

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

3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311110) has the molecular formula C24H27F2N5OS and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311110
Molecular FormulaC24H27F2N5OS
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)c(N)c2cc1F
InChIInChI=1S/C24H27F2N5OS/c1-12(9-28-23(32)22-21(27)17-8-18(25)13(2)29-24(17)33-22)14-3-6-20(19(26)7-14)31-10-15-4-5-16(11-31)30-15/h3,6-8,12,15-16,30H,4-5,9-11,27H2,1-2H3,(H,28,32)/t12-,15?,16?/m1/s1
InChIKeyHPKDXUMDAFPRKD-UWTIGNOOSA-N
XLogP3.94
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-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-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 153311110) is 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)c(N)c2cc1F.
What is the InChIKey of 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is HPKDXUMDAFPRKD-UWTIGNOOSA-N. The full InChI is InChI=1S/C24H27F2N5OS/c1-12(9-28-23(32)22-21(27)17-8-18(25)13(2)29-24(17)33-22)14-3-6-20(19(26)7-14)31-10-15-4-5-16(11-31)30-15/h3,6-8,12,15-16,30H,4-5,9-11,27H2,1-2H3,(H,28,32)/t12-,15?,16?/m1/s1.
What are the key properties of 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).