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

C22H32FN5 — CID 25210263

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCCc2cccc(F)c2)c1
InChIInChI=1S/C22H32FN5/c1-16-10-20(27-22(24)11-16)13-18-14-26-15-21(18)28(2)9-8-25-7-6-17-4-3-5-19(23)12-17/h3-5,10-12,18,21,25-26H,6-9,13-15H2,1-2H3,(H2,24,27)/t18-,21+/m0/s1
InChIKeyJVMWZAGTWUFHRM-GHTZIAJQSA-N
MW385.53 g/mol
LogP2.01
Rot. Bonds9

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

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine (PubChem CID 25210263) has the molecular formula C22H32FN5 and a molecular weight of 385.53 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'-methylethane-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'-methylethane-1,2-diamine
PubChem CID25210263
Molecular FormulaC22H32FN5
Molecular Weight385.53 g/mol
Exact Mass385.26
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCCc2cccc(F)c2)c1
InChIInChI=1S/C22H32FN5/c1-16-10-20(27-22(24)11-16)13-18-14-26-15-21(18)28(2)9-8-25-7-6-17-4-3-5-19(23)12-17/h3-5,10-12,18,21,25-26H,6-9,13-15H2,1-2H3,(H2,24,27)/t18-,21+/m0/s1
InChIKeyJVMWZAGTWUFHRM-GHTZIAJQSA-N
XLogP2.01
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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'-methylethane-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'-methylethane-1,2-diamine (CID 25210263) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N'-methylethane-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'-methylethane-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'-methylethane-1,2-diamine is Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCCc2cccc(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'-methylethane-1,2-diamine?
The InChIKey is JVMWZAGTWUFHRM-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H32FN5/c1-16-10-20(27-22(24)11-16)13-18-14-26-15-21(18)28(2)9-8-25-7-6-17-4-3-5-19(23)12-17/h3-5,10-12,18,21,25-26H,6-9,13-15H2,1-2H3,(H2,24,27)/t18-,21+/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'-methylethane-1,2-diamine?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 385.53 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 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'-methylethane-1,2-diamine is sourced from PubChem (CID 25210263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).