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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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68962965
(3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 68959450
(3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 68961636
N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68963775
1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
CID 66854552
(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97340201
(3S)-1-(4-chloro-3-fluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-amine
CID 97337780
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
CID 87635490
1-(4-fluorophenyl)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine
CID 131899939
N-[(4-chlorophenyl)methyl]-1-phenylpyrrolidin-3-amine
CID 66854515
(3S)-1-(3-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)pyrrolidin-3-amine
CID 96564403
N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine
CID 66854252

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).