N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine

C23H34FN5 — CID 25210265

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCN(C)CCc2cccc(F)c2)c1
InChIInChI=1S/C23H34FN5/c1-17-11-21(27-23(25)12-17)14-19-15-26-16-22(19)29(3)10-9-28(2)8-7-18-5-4-6-20(24)13-18/h4-6,11-13,19,22,26H,7-10,14-16H2,1-3H3,(H2,25,27)/t19-,22+/m0/s1
InChIKeyHHDFROYUSGXVSJ-SIKLNZKXSA-N
MW399.56 g/mol
LogP2.35
Rot. Bonds9

About N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 25210265) has the molecular formula C23H34FN5 and a molecular weight of 399.56 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID25210265
Molecular FormulaC23H34FN5
Molecular Weight399.56 g/mol
Exact Mass399.28
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCN(C)CCc2cccc(F)c2)c1
InChIInChI=1S/C23H34FN5/c1-17-11-21(27-23(25)12-17)14-19-15-26-16-22(19)29(3)10-9-28(2)8-7-18-5-4-6-20(24)13-18/h4-6,11-13,19,22,26H,7-10,14-16H2,1-3H3,(H2,25,27)/t19-,22+/m0/s1
InChIKeyHHDFROYUSGXVSJ-SIKLNZKXSA-N
XLogP2.35
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine (CID 25210265) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine is Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCN(C)CCc2cccc(F)c2)c1.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is HHDFROYUSGXVSJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H34FN5/c1-17-11-21(27-23(25)12-17)14-19-15-26-16-22(19)29(3)10-9-28(2)8-7-18-5-4-6-20(24)13-18/h4-6,11-13,19,22,26H,7-10,14-16H2,1-3H3,(H2,25,27)/t19-,22+/m0/s1.
What are the key properties of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 399.56 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 25210265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).