trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine

C21H17F2N5 — CID 177380467

IUPACtrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4ncccc4c3)nn2)cc1F
InChIInChI=1S/C21H17F2N5/c22-18-5-3-13(9-19(18)23)17-10-21(17)25-11-15-12-28(27-26-15)16-4-6-20-14(8-16)2-1-7-24-20/h1-9,12,17,21,25H,10-11H2/t17-,21+/m0/s1
InChIKeyGSVBFKNYFARSBF-LAUBAEHRSA-N
MW377.40 g/mol
LogP3.74
Rot. Bonds5

About trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine (PubChem CID 177380467) has the molecular formula C21H17F2N5 and a molecular weight of 377.40 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine
PubChem CID177380467
Molecular FormulaC21H17F2N5
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Nametrans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine
SMILESFc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4ncccc4c3)nn2)cc1F
InChIInChI=1S/C21H17F2N5/c22-18-5-3-13(9-19(18)23)17-10-21(17)25-11-15-12-28(27-26-15)16-4-6-20-14(8-16)2-1-7-24-20/h1-9,12,17,21,25H,10-11H2/t17-,21+/m0/s1
InChIKeyGSVBFKNYFARSBF-LAUBAEHRSA-N
XLogP3.74
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine (CID 177380467) is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine is Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4ncccc4c3)nn2)cc1F.
What is the InChIKey of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine?
The InChIKey is GSVBFKNYFARSBF-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H17F2N5/c22-18-5-3-13(9-19(18)23)17-10-21(17)25-11-15-12-28(27-26-15)16-4-6-20-14(8-16)2-1-7-24-20/h1-9,12,17,21,25H,10-11H2/t17-,21+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine?
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine has a molecular weight of 377.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-quinolin-6-yltriazol-4-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 177380467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).