(2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

C16H20N8O — CID 90243337

IUPAC(2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(Nc2nc(N3CCC[C@@]3(C)C(N)=O)nn3cccc23)n[nH]1
InChIInChI=1S/C16H20N8O/c1-10-9-12(21-20-10)18-13-11-5-3-8-24(11)22-15(19-13)23-7-4-6-16(23,2)14(17)25/h3,5,8-9H,4,6-7H2,1-2H3,(H2,17,25)(H2,18,19,20,21,22)/t16-/m0/s1
InChIKeyCGBBUEDCDVCNKR-INIZCTEOSA-N
MW340.39 g/mol
LogP1.35
Rot. Bonds4

About (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

(2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 90243337) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID90243337
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name(2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(Nc2nc(N3CCC[C@@]3(C)C(N)=O)nn3cccc23)n[nH]1
InChIInChI=1S/C16H20N8O/c1-10-9-12(21-20-10)18-13-11-5-3-8-24(11)22-15(19-13)23-7-4-6-16(23,2)14(17)25/h3,5,8-9H,4,6-7H2,1-2H3,(H2,17,25)(H2,18,19,20,21,22)/t16-/m0/s1
InChIKeyCGBBUEDCDVCNKR-INIZCTEOSA-N
XLogP1.35
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (CID 90243337) is (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is Cc1cc(Nc2nc(N3CCC[C@@]3(C)C(N)=O)nn3cccc23)n[nH]1.
What is the InChIKey of (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CGBBUEDCDVCNKR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N8O/c1-10-9-12(21-20-10)18-13-11-5-3-8-24(11)22-15(19-13)23-7-4-6-16(23,2)14(17)25/h3,5,8-9H,4,6-7H2,1-2H3,(H2,17,25)(H2,18,19,20,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
(2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90243337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).