(3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride

C16H18ClFIN3 — CID 68959450

IUPAC(3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(N2CC[C@H](NCc3ccc(I)cc3)C2)cn1
InChIInChI=1S/C16H17FIN3.ClH/c17-16-6-5-15(10-20-16)21-8-7-14(11-21)19-9-12-1-3-13(18)4-2-12;/h1-6,10,14,19H,7-9,11H2;1H/t14-;/m0./s1
InChIKeyVWZFRFBJVMIULL-UQKRIMTDSA-N
MW433.70 g/mol
LogP3.62
Rot. Bonds4

About (3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride

(3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 68959450) 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-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID68959450
Molecular FormulaC16H18ClFIN3
Molecular Weight433.70 g/mol
Exact Mass433.02
IUPAC Name(3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(N2CC[C@H](NCc3ccc(I)cc3)C2)cn1
InChIInChI=1S/C16H17FIN3.ClH/c17-16-6-5-15(10-20-16)21-8-7-14(11-21)19-9-12-1-3-13(18)4-2-12;/h1-6,10,14,19H,7-9,11H2;1H/t14-;/m0./s1
InChIKeyVWZFRFBJVMIULL-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-[(3-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 68961636
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
1-cyclopropyl-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine
CID 65477786
1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
CID 66854552
N-[(4-chlorophenyl)methyl]-1-phenylpyrrolidin-3-amine
CID 66854515
(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97340201
4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031026
N-[[4-(4-ethylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 61422129
N-[[1-(4-iodophenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 55081197
1-(4-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 119114328

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride (CID 68959450) is (3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride is Cl.Fc1ccc(N2CC[C@H](NCc3ccc(I)cc3)C2)cn1.
What is the InChIKey of (3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is VWZFRFBJVMIULL-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H17FIN3.ClH/c17-16-6-5-15(10-20-16)21-8-7-14(11-21)19-9-12-1-3-13(18)4-2-12;/h1-6,10,14,19H,7-9,11H2;1H/t14-;/m0./s1.
What are the key properties of (3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
(3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-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-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 68959450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).