N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine

C17H26F2N4 — CID 166711591

IUPACN-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine
SMILESC=C(NC(C)C(=C)N1CCC(F)(F)C1)C1=CC(CN)N(C)C=C1
InChIInChI=1S/C17H26F2N4/c1-12(14(3)23-8-6-17(18,19)11-23)21-13(2)15-5-7-22(4)16(9-15)10-20/h5,7,9,12,16,21H,2-3,6,8,10-11,20H2,1,4H3
InChIKeyNWYCNBHMLXKVPK-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.05
Rot. Bonds6

About N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine

N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine (PubChem CID 166711591) has the molecular formula C17H26F2N4 and a molecular weight of 324.42 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine.

Molecular Properties

Compound NameN-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine
PubChem CID166711591
Molecular FormulaC17H26F2N4
Molecular Weight324.42 g/mol
Exact Mass324.21
IUPAC NameN-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine
SMILESC=C(NC(C)C(=C)N1CCC(F)(F)C1)C1=CC(CN)N(C)C=C1
InChIInChI=1S/C17H26F2N4/c1-12(14(3)23-8-6-17(18,19)11-23)21-13(2)15-5-7-22(4)16(9-15)10-20/h5,7,9,12,16,21H,2-3,6,8,10-11,20H2,1,4H3
InChIKeyNWYCNBHMLXKVPK-UHFFFAOYSA-N
XLogP2.05
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine?
The IUPAC name of N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine (CID 166711591) is N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine.
What is the SMILES notation for N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine?
The canonical SMILES for N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine is C=C(NC(C)C(=C)N1CCC(F)(F)C1)C1=CC(CN)N(C)C=C1.
What is the InChIKey of N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine?
The InChIKey is NWYCNBHMLXKVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4/c1-12(14(3)23-8-6-17(18,19)11-23)21-13(2)15-5-7-22(4)16(9-15)10-20/h5,7,9,12,16,21H,2-3,6,8,10-11,20H2,1,4H3.
What are the key properties of N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine?
N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine has a molecular weight of 324.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine is sourced from PubChem (CID 166711591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).