3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide

C21H23N9O — CID 68841688

IUPAC3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide
SMILESNC1CCN(c2nc(Nc3cc(C(=O)Nc4ccccc4)[nH]n3)c3cccn3n2)CC1
InChIInChI=1S/C21H23N9O/c22-14-8-11-29(12-9-14)21-25-19(17-7-4-10-30(17)28-21)24-18-13-16(26-27-18)20(31)23-15-5-2-1-3-6-15/h1-7,10,13-14H,8-9,11-12,22H2,(H,23,31)(H2,24,25,26,27,28)
InChIKeyVEIXLBUJOGVXGP-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.38
Rot. Bonds5

About 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide

3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 68841688) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide
PubChem CID68841688
Molecular FormulaC21H23N9O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide
SMILESNC1CCN(c2nc(Nc3cc(C(=O)Nc4ccccc4)[nH]n3)c3cccn3n2)CC1
InChIInChI=1S/C21H23N9O/c22-14-8-11-29(12-9-14)21-25-19(17-7-4-10-30(17)28-21)24-18-13-16(26-27-18)20(31)23-15-5-2-1-3-6-15/h1-7,10,13-14H,8-9,11-12,22H2,(H,23,31)(H2,24,25,26,27,28)
InChIKeyVEIXLBUJOGVXGP-UHFFFAOYSA-N
XLogP2.38
TPSA129.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide (CID 68841688) is 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide is NC1CCN(c2nc(Nc3cc(C(=O)Nc4ccccc4)[nH]n3)c3cccn3n2)CC1.
What is the InChIKey of 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is VEIXLBUJOGVXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O/c22-14-8-11-29(12-9-14)21-25-19(17-7-4-10-30(17)28-21)24-18-13-16(26-27-18)20(31)23-15-5-2-1-3-6-15/h1-7,10,13-14H,8-9,11-12,22H2,(H,23,31)(H2,24,25,26,27,28).
What are the key properties of 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide?
3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-aminopiperidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 68841688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).