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

C18H18Cl2FN3OS — CID 170643678

IUPAC2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCCC[C@]1(F)c1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl
InChIInChI=1S/C18H18Cl2FN3OS/c19-13-8-11(23-9-10-4-3-7-25-10)16-15(24-13)14(20)17(26-16)18(21)6-2-1-5-12(18)22/h3-4,7-8,12H,1-2,5-6,9,22H2,(H,23,24)/t12-,18+/m0/s1
InChIKeyPZUXHENKZQHDTH-KPZWWZAWSA-N
MW414.33 g/mol
LogP5.87
Rot. Bonds4

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

2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170643678) has the molecular formula C18H18Cl2FN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
PubChem CID170643678
Molecular FormulaC18H18Cl2FN3OS
Molecular Weight414.33 g/mol
Exact Mass413.05
IUPAC Name2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCCC[C@]1(F)c1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl
InChIInChI=1S/C18H18Cl2FN3OS/c19-13-8-11(23-9-10-4-3-7-25-10)16-15(24-13)14(20)17(26-16)18(21)6-2-1-5-12(18)22/h3-4,7-8,12H,1-2,5-6,9,22H2,(H,23,24)/t12-,18+/m0/s1
InChIKeyPZUXHENKZQHDTH-KPZWWZAWSA-N
XLogP5.87
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.87
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-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170643678) is 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-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-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@H]1CCCC[C@]1(F)c1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl.
What is the InChIKey of 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The InChIKey is PZUXHENKZQHDTH-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H18Cl2FN3OS/c19-13-8-11(23-9-10-4-3-7-25-10)16-15(24-13)14(20)17(26-16)18(21)6-2-1-5-12(18)22/h3-4,7-8,12H,1-2,5-6,9,22H2,(H,23,24)/t12-,18+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?
2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 414.33 g/mol, XLogP of 5.87, 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-fluorocyclohexyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170643678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).