(2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide

C24H25FN6O5 — CID 167334689

IUPAC(2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@](C#N)(c1ccc3c(NC(=O)[C@@H](N)Cc4ccc(F)cc4)ncnn13)O[C@@H]2CO
InChIInChI=1S/C24H25FN6O5/c1-23(2)35-19-17(10-32)34-24(11-26,20(19)36-23)18-8-7-16-21(28-12-29-31(16)18)30-22(33)15(27)9-13-3-5-14(25)6-4-13/h3-8,12,15,17,19-20,32H,9-10,27H2,1-2H3,(H,28,29,30,33)/t15-,17+,19+,20+,24-/m0/s1
InChIKeyLLTGXQFWYDBMMZ-GCEUVKNLSA-N
MW496.50 g/mol
LogP1.01
Rot. Bonds6

About (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide

(2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide (PubChem CID 167334689) has the molecular formula C24H25FN6O5 and a molecular weight of 496.50 g/mol. Its IUPAC name is (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide
PubChem CID167334689
Molecular FormulaC24H25FN6O5
Molecular Weight496.50 g/mol
Exact Mass496.19
IUPAC Name(2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@](C#N)(c1ccc3c(NC(=O)[C@@H](N)Cc4ccc(F)cc4)ncnn13)O[C@@H]2CO
InChIInChI=1S/C24H25FN6O5/c1-23(2)35-19-17(10-32)34-24(11-26,20(19)36-23)18-8-7-16-21(28-12-29-31(16)18)30-22(33)15(27)9-13-3-5-14(25)6-4-13/h3-8,12,15,17,19-20,32H,9-10,27H2,1-2H3,(H,28,29,30,33)/t15-,17+,19+,20+,24-/m0/s1
InChIKeyLLTGXQFWYDBMMZ-GCEUVKNLSA-N
XLogP1.01
TPSA157.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 167334676
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 166530735
tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 166531511
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate
CID 170055047
tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 166531311
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;2,2-dimethylpropanoyl 2,2-dimethylpropanoate
CID 165108184
pentyl N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 166531166
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
CID 167258814
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-cyclohexylpropanoate
CID 166531076
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl hexanoate
CID 162741410
N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide
CID 170107007
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclobutanecarboxylate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate;cyclobutanecarboxylic acid
CID 163507463

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide (CID 167334689) is (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide is CC1(C)O[C@H]2[C@@H](O1)[C@](C#N)(c1ccc3c(NC(=O)[C@@H](N)Cc4ccc(F)cc4)ncnn13)O[C@@H]2CO.
What is the InChIKey of (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide?
The InChIKey is LLTGXQFWYDBMMZ-GCEUVKNLSA-N. The full InChI is InChI=1S/C24H25FN6O5/c1-23(2)35-19-17(10-32)34-24(11-26,20(19)36-23)18-8-7-16-21(28-12-29-31(16)18)30-22(33)15(27)9-13-3-5-14(25)6-4-13/h3-8,12,15,17,19-20,32H,9-10,27H2,1-2H3,(H,28,29,30,33)/t15-,17+,19+,20+,24-/m0/s1.
What are the key properties of (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide?
(2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide has a molecular weight of 496.50 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 167334689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).