N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

C24H28FN5OS — CID 168959094

IUPACN-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCC(C)c2ccc(N3CC4CC(C3)N4)c(F)c2)sc2nc(C)ccc12
InChIInChI=1S/C24H28FN5OS/c1-13(15-5-7-20(19(25)8-15)30-11-16-9-17(12-30)29-16)10-27-23(31)22-21(26-3)18-6-4-14(2)28-24(18)32-22/h4-8,13,16-17,26,29H,9-12H2,1-3H3,(H,27,31)
InChIKeyHRZXKJHDENJNJN-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.87
Rot. Bonds6

About N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 168959094) has the molecular formula C24H28FN5OS and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID168959094
Molecular FormulaC24H28FN5OS
Molecular Weight453.59 g/mol
Exact Mass453.20
IUPAC NameN-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCC(C)c2ccc(N3CC4CC(C3)N4)c(F)c2)sc2nc(C)ccc12
InChIInChI=1S/C24H28FN5OS/c1-13(15-5-7-20(19(25)8-15)30-11-16-9-17(12-30)29-16)10-27-23(31)22-21(26-3)18-6-4-14(2)28-24(18)32-22/h4-8,13,16-17,26,29H,9-12H2,1-3H3,(H,27,31)
InChIKeyHRZXKJHDENJNJN-UHFFFAOYSA-N
XLogP3.87
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 168959094) is N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is CNc1c(C(=O)NCC(C)c2ccc(N3CC4CC(C3)N4)c(F)c2)sc2nc(C)ccc12.
What is the InChIKey of N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is HRZXKJHDENJNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5OS/c1-13(15-5-7-20(19(25)8-15)30-11-16-9-17(12-30)29-16)10-27-23(31)22-21(26-3)18-6-4-14(2)28-24(18)32-22/h4-8,13,16-17,26,29H,9-12H2,1-3H3,(H,27,31).
What are the key properties of N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-fluorophenyl]propyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 168959094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).