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

C24H26F3N5OS — CID 153311090

IUPAC3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)c(N)c2cc1F
InChIInChI=1S/C24H26F3N5OS/c1-11(8-29-23(33)22-21(28)16-6-17(25)12(2)30-24(16)34-22)15-5-19(27)20(7-18(15)26)32-9-13-3-4-14(10-32)31-13/h5-7,11,13-14,31H,3-4,8-10,28H2,1-2H3,(H,29,33)/t11-,13?,14?/m1/s1
InChIKeyMAHWCFFCPAXVDZ-LMWSTFAQSA-N
MW489.57 g/mol
LogP4.08
Rot. Bonds5

About 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]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)-2,5-difluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311090) has the molecular formula C24H26F3N5OS and a molecular weight of 489.57 g/mol. Its IUPAC name is 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]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)-2,5-difluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311090
Molecular FormulaC24H26F3N5OS
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Name3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)c(N)c2cc1F
InChIInChI=1S/C24H26F3N5OS/c1-11(8-29-23(33)22-21(28)16-6-17(25)12(2)30-24(16)34-22)15-5-19(27)20(7-18(15)26)32-9-13-3-4-14(10-32)31-13/h5-7,11,13-14,31H,3-4,8-10,28H2,1-2H3,(H,29,33)/t11-,13?,14?/m1/s1
InChIKeyMAHWCFFCPAXVDZ-LMWSTFAQSA-N
XLogP4.08
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]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)-2,5-difluorophenyl]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)-2,5-difluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 153311090) is 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]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)-2,5-difluorophenyl]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)-2,5-difluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)c(N)c2cc1F.
What is the InChIKey of 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MAHWCFFCPAXVDZ-LMWSTFAQSA-N. The full InChI is InChI=1S/C24H26F3N5OS/c1-11(8-29-23(33)22-21(28)16-6-17(25)12(2)30-24(16)34-22)15-5-19(27)20(7-18(15)26)32-9-13-3-4-14(10-32)31-13/h5-7,11,13-14,31H,3-4,8-10,28H2,1-2H3,(H,29,33)/t11-,13?,14?/m1/s1.
What are the key properties of 3-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]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)-2,5-difluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 4.08, 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)-2,5-difluorophenyl]propyl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).