5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine

C38H33FN12O — CID 157196055

IUPAC5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine
SMILESC#C[C@@H]1CCc2nnc(-c3cccc(N)n3)n21.C#C[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIInChI=1S/C26H22FN7O.C12H11N5/c1-3-17-9-10-24-31-32-25(34(17)24)20-5-4-6-23(29-20)30-26(35)18-12-22(15(2)11-19(18)27)33-13-21(28-14-33)16-7-8-16;1-2-8-6-7-11-15-16-12(17(8)11)9-4-3-5-10(13)14-9/h1,4-6,11-14,16-17H,7-10H2,2H3,(H,29,30,35);1,3-5,8H,6-7H2,(H2,13,14)/t17-;8-/m11/s1
InChIKeyAQGNEVQMMNKTRG-CMSMCRNYSA-N
MW692.76 g/mol
LogP5.27
Rot. Bonds6

About 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine

5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine (PubChem CID 157196055) has the molecular formula C38H33FN12O and a molecular weight of 692.76 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine
PubChem CID157196055
Molecular FormulaC38H33FN12O
Molecular Weight692.76 g/mol
Exact Mass692.29
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine
SMILESC#C[C@@H]1CCc2nnc(-c3cccc(N)n3)n21.C#C[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIInChI=1S/C26H22FN7O.C12H11N5/c1-3-17-9-10-24-31-32-25(34(17)24)20-5-4-6-23(29-20)30-26(35)18-12-22(15(2)11-19(18)27)33-13-21(28-14-33)16-7-8-16;1-2-8-6-7-11-15-16-12(17(8)11)9-4-3-5-10(13)14-9/h1,4-6,11-14,16-17H,7-10H2,2H3,(H,29,30,35);1,3-5,8H,6-7H2,(H2,13,14)/t17-;8-/m11/s1
InChIKeyAQGNEVQMMNKTRG-CMSMCRNYSA-N
XLogP5.27
TPSA160.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

Selonsertib
CID 71245288
US11136324, Example 10
CID 142417486
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 71245213
US11136324, Example 9
CID 135307214
US11136324, Example 8
CID 135307239
US11040968, Example 001
CID 135307264
US11040968, Example 003
CID 137511135
US11040968, Example 002
CID 137511328
US11136324, Example 60
CID 142417427
US11136324, Example 31
CID 142417442
US11136324, Example 32
CID 142417447
US11136324, Example 48
CID 142417448

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine (CID 157196055) is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine is C#C[C@@H]1CCc2nnc(-c3cccc(N)n3)n21.C#C[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine?
The InChIKey is AQGNEVQMMNKTRG-CMSMCRNYSA-N. The full InChI is InChI=1S/C26H22FN7O.C12H11N5/c1-3-17-9-10-24-31-32-25(34(17)24)20-5-4-6-23(29-20)30-26(35)18-12-22(15(2)11-19(18)27)33-13-21(28-14-33)16-7-8-16;1-2-8-6-7-11-15-16-12(17(8)11)9-4-3-5-10(13)14-9/h1,4-6,11-14,16-17H,7-10H2,2H3,(H,29,30,35);1,3-5,8H,6-7H2,(H2,13,14)/t17-;8-/m11/s1.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine?
5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine has a molecular weight of 692.76 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;6-[(5S)-5-ethynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 157196055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).