(2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C17H17F2N5O — CID 95208009

IUPAC(2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@H](Cn1cncn1)NCc1cccnc1Oc1ccc(F)c(F)c1
InChIInChI=1S/C17H17F2N5O/c1-12(9-24-11-20-10-23-24)22-8-13-3-2-6-21-17(13)25-14-4-5-15(18)16(19)7-14/h2-7,10-12,22H,8-9H2,1H3/t12-/m1/s1
InChIKeyKIBQNRJLZIJEDV-GFCCVEGCSA-N
MW345.35 g/mol
LogP2.92
Rot. Bonds7

About (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

(2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 95208009) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID95208009
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name(2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@H](Cn1cncn1)NCc1cccnc1Oc1ccc(F)c(F)c1
InChIInChI=1S/C17H17F2N5O/c1-12(9-24-11-20-10-23-24)22-8-13-3-2-6-21-17(13)25-14-4-5-15(18)16(19)7-14/h2-7,10-12,22H,8-9H2,1H3/t12-/m1/s1
InChIKeyKIBQNRJLZIJEDV-GFCCVEGCSA-N
XLogP2.92
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine with MolForge

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Related Compounds

(2S)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 26413168
(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 129369537
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-6-propan-2-ylpyridazin-3-amine
CID 56701060
N-(pyridin-4-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 115595990
2-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 56722126
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide
CID 56739429
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-3-(2-methylimidazol-1-yl)propanamide
CID 26405547
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]thian-4-amine
CID 42522770
(3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 95193256
(1R)-1-[2-(3,4-difluorophenoxy)-3-pyridinyl]ethanol
CID 114056480
N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 167842759
4-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methylamino]-2-methoxypyridine-3-carbonitrile
CID 56753439

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 95208009) is (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is C[C@H](Cn1cncn1)NCc1cccnc1Oc1ccc(F)c(F)c1.
What is the InChIKey of (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is KIBQNRJLZIJEDV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17F2N5O/c1-12(9-24-11-20-10-23-24)22-8-13-3-2-6-21-17(13)25-14-4-5-15(18)16(19)7-14/h2-7,10-12,22H,8-9H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
(2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 345.35 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 95208009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).