2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C17H16Cl2FN3OS — CID 170644466

IUPAC2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCC[C@]1(F)c1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl
InChIInChI=1S/C17H16Cl2FN3OS/c18-12-7-10(22-8-9-3-2-6-24-9)15-14(23-12)13(19)16(25-15)17(20)5-1-4-11(17)21/h2-3,6-7,11H,1,4-5,8,21H2,(H,22,23)/t11-,17+/m0/s1
InChIKeyOSSHYEIYNHIZSP-APPDUMDISA-N
MW400.31 g/mol
LogP5.48
Rot. Bonds4

About 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644466) has the molecular formula C17H16Cl2FN3OS and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
PubChem CID170644466
Molecular FormulaC17H16Cl2FN3OS
Molecular Weight400.31 g/mol
Exact Mass399.04
IUPAC Name2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCC[C@]1(F)c1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl
InChIInChI=1S/C17H16Cl2FN3OS/c18-12-7-10(22-8-9-3-2-6-24-9)15-14(23-12)13(19)16(25-15)17(20)5-1-4-11(17)21/h2-3,6-7,11H,1,4-5,8,21H2,(H,22,23)/t11-,17+/m0/s1
InChIKeyOSSHYEIYNHIZSP-APPDUMDISA-N
XLogP5.48
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644466) is 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@H]1CCC[C@]1(F)c1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl.
What is the InChIKey of 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The InChIKey is OSSHYEIYNHIZSP-APPDUMDISA-N. The full InChI is InChI=1S/C17H16Cl2FN3OS/c18-12-7-10(22-8-9-3-2-6-24-9)15-14(23-12)13(19)16(25-15)17(20)5-1-4-11(17)21/h2-3,6-7,11H,1,4-5,8,21H2,(H,22,23)/t11-,17+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 400.31 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-amino-1-fluorocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).