(3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid

C21H25FN8O3 — CID 175085729

IUPAC(3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCOc1ncc(-c2cc(CN3CCC3)c3c(N)ncnn23)cc1N[C@@H]1CN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C21H25FN8O3/c1-33-20-15(27-16-10-29(21(31)32)9-14(16)22)5-12(7-24-20)17-6-13(8-28-3-2-4-28)18-19(23)25-11-26-30(17)18/h5-7,11,14,16,27H,2-4,8-10H2,1H3,(H,31,32)(H2,23,25,26)/t14-,16+/m0/s1
InChIKeyPDUYMVFXQQLYAI-GOEBONIOSA-N
MW456.48 g/mol
LogP1.70
Rot. Bonds6

About (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid

(3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 175085729) has the molecular formula C21H25FN8O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID175085729
Molecular FormulaC21H25FN8O3
Molecular Weight456.48 g/mol
Exact Mass456.20
IUPAC Name(3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCOc1ncc(-c2cc(CN3CCC3)c3c(N)ncnn23)cc1N[C@@H]1CN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C21H25FN8O3/c1-33-20-15(27-16-10-29(21(31)32)9-14(16)22)5-12(7-24-20)17-6-13(8-28-3-2-4-28)18-19(23)25-11-26-30(17)18/h5-7,11,14,16,27H,2-4,8-10H2,1H3,(H,31,32)(H2,23,25,26)/t14-,16+/m0/s1
InChIKeyPDUYMVFXQQLYAI-GOEBONIOSA-N
XLogP1.70
TPSA134.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

2,2-difluoroethyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 155635175
cyclopropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 155635180
2,2,2-trifluoroethyl (4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 170078968
5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252371
5-[4-amino-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252562
[1-(trifluoromethyl)cyclopropyl]methyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 155635206
5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252469
5-[4-amino-5-[[3-(trifluoromethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252322
5-[4-amino-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252307
5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251764
5-[4-amino-5-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252525
5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253005

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid (CID 175085729) is (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid is COc1ncc(-c2cc(CN3CCC3)c3c(N)ncnn23)cc1N[C@@H]1CN(C(=O)O)C[C@@H]1F.
What is the InChIKey of (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is PDUYMVFXQQLYAI-GOEBONIOSA-N. The full InChI is InChI=1S/C21H25FN8O3/c1-33-20-15(27-16-10-29(21(31)32)9-14(16)22)5-12(7-24-20)17-6-13(8-28-3-2-4-28)18-19(23)25-11-26-30(17)18/h5-7,11,14,16,27H,2-4,8-10H2,1H3,(H,31,32)(H2,23,25,26)/t14-,16+/m0/s1.
What are the key properties of (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid?
(3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 456.48 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[[5-[4-amino-5-(azetidin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175085729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).