(3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride

C16H18ClFIN3 — CID 68961636

IUPAC(3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(N2CC[C@H](NCc3cccc(I)c3)C2)cn1
InChIInChI=1S/C16H17FIN3.ClH/c17-16-5-4-15(10-20-16)21-7-6-14(11-21)19-9-12-2-1-3-13(18)8-12;/h1-5,8,10,14,19H,6-7,9,11H2;1H/t14-;/m0./s1
InChIKeyWIGUWNFPLJOBII-UQKRIMTDSA-N
MW433.70 g/mol
LogP3.62
Rot. Bonds4

About (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride

(3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 68961636) has the molecular formula C16H18ClFIN3 and a molecular weight of 433.70 g/mol. Its IUPAC name is (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID68961636
Molecular FormulaC16H18ClFIN3
Molecular Weight433.70 g/mol
Exact Mass433.02
IUPAC Name(3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(N2CC[C@H](NCc3cccc(I)c3)C2)cn1
InChIInChI=1S/C16H17FIN3.ClH/c17-16-5-4-15(10-20-16)21-7-6-14(11-21)19-9-12-2-1-3-13(18)8-12;/h1-5,8,10,14,19H,6-7,9,11H2;1H/t14-;/m0./s1
InChIKeyWIGUWNFPLJOBII-UQKRIMTDSA-N
XLogP3.62
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.70
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 68959450
N-[(3,4-dichlorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68962965
N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68963775
N-[(4,5-dichloro-1,2-thiazol-3-yl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
CID 66870035
N-[(3-iodophenyl)methyl]cyclopropanamine
CID 21107262
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
N-[(3-fluorophenyl)methyl]-1-pyridin-2-ylpiperidin-4-amine
CID 43675369
3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122033615
3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122034683
N-benzyl-1-(4-methylphenyl)piperidin-3-amine
CID 83993791
(4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68963773

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride (CID 68961636) is (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride is Cl.Fc1ccc(N2CC[C@H](NCc3cccc(I)c3)C2)cn1.
What is the InChIKey of (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is WIGUWNFPLJOBII-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H17FIN3.ClH/c17-16-5-4-15(10-20-16)21-7-6-14(11-21)19-9-12-2-1-3-13(18)8-12;/h1-5,8,10,14,19H,6-7,9,11H2;1H/t14-;/m0./s1.
What are the key properties of (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
(3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 433.70 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-fluoro-3-pyridinyl)-N-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 68961636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).