N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine

C13H13Cl2FN4S — CID 66870035

IUPACN-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
SMILESFc1ccc(N2CCC(NCc3nsc(Cl)c3Cl)C2)cn1
InChIInChI=1S/C13H13Cl2FN4S/c14-12-10(19-21-13(12)15)6-17-8-3-4-20(7-8)9-1-2-11(16)18-5-9/h1-2,5,8,17H,3-4,6-7H2
InChIKeyIFLSMISFHTWRCN-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.35
Rot. Bonds4

About N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine

N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine (PubChem CID 66870035) has the molecular formula C13H13Cl2FN4S and a molecular weight of 347.25 g/mol. Its IUPAC name is N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
PubChem CID66870035
Molecular FormulaC13H13Cl2FN4S
Molecular Weight347.25 g/mol
Exact Mass346.02
IUPAC NameN-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
SMILESFc1ccc(N2CCC(NCc3nsc(Cl)c3Cl)C2)cn1
InChIInChI=1S/C13H13Cl2FN4S/c14-12-10(19-21-13(12)15)6-17-8-3-4-20(7-8)9-1-2-11(16)18-5-9/h1-2,5,8,17H,3-4,6-7H2
InChIKeyIFLSMISFHTWRCN-UHFFFAOYSA-N
XLogP3.35
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine?
The IUPAC name of N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine (CID 66870035) is N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine?
The canonical SMILES for N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine is Fc1ccc(N2CCC(NCc3nsc(Cl)c3Cl)C2)cn1.
What is the InChIKey of N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine?
The InChIKey is IFLSMISFHTWRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN4S/c14-12-10(19-21-13(12)15)6-17-8-3-4-20(7-8)9-1-2-11(16)18-5-9/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine?
N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine has a molecular weight of 347.25 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine is sourced from PubChem (CID 66870035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).