2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C23H19F2N5O2 — CID 118433824

IUPAC2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESN#Cc1ccn2nc([C@@H](N)CCOCc3ccccc3)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C23H19F2N5O2/c24-17-10-18(25)12-19(11-17)30-22(28-29-8-6-16(13-26)21(29)23(30)31)20(27)7-9-32-14-15-4-2-1-3-5-15/h1-6,8,10-12,20H,7,9,14,27H2/t20-/m0/s1
InChIKeyMJJCLNBOOWGSTG-FQEVSTJZSA-N
MW435.43 g/mol
LogP3.24
Rot. Bonds7

About 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 118433824) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID118433824
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESN#Cc1ccn2nc([C@@H](N)CCOCc3ccccc3)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C23H19F2N5O2/c24-17-10-18(25)12-19(11-17)30-22(28-29-8-6-16(13-26)21(29)23(30)31)20(27)7-9-32-14-15-4-2-1-3-5-15/h1-6,8,10-12,20H,7,9,14,27H2/t20-/m0/s1
InChIKeyMJJCLNBOOWGSTG-FQEVSTJZSA-N
XLogP3.24
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 118433824) is 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is N#Cc1ccn2nc([C@@H](N)CCOCc3ccccc3)n(-c3cc(F)cc(F)c3)c(=O)c12.
What is the InChIKey of 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is MJJCLNBOOWGSTG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c24-17-10-18(25)12-19(11-17)30-22(28-29-8-6-16(13-26)21(29)23(30)31)20(27)7-9-32-14-15-4-2-1-3-5-15/h1-6,8,10-12,20H,7,9,14,27H2/t20-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 435.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 118433824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).