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

C24H26N8O — CID 44597167

IUPAC(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1)c1ccccc1
InChIInChI=1S/C24H26N8O/c1-30(17-7-3-2-4-8-17)23(33)20-10-5-13-31(20)24-26-22(19-9-6-14-32(19)29-24)25-21-15-18(27-28-21)16-11-12-16/h2-4,6-9,14-16,20H,5,10-13H2,1H3,(H2,25,26,27,28,29)/t20-/m0/s1
InChIKeyYEQCPIHPQUSWMC-FQEVSTJZSA-N
MW442.53 g/mol
LogP3.71
Rot. Bonds6

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

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide (PubChem CID 44597167) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
PubChem CID44597167
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1)c1ccccc1
InChIInChI=1S/C24H26N8O/c1-30(17-7-3-2-4-8-17)23(33)20-10-5-13-31(20)24-26-22(19-9-6-14-32(19)29-24)25-21-15-18(27-28-21)16-11-12-16/h2-4,6-9,14-16,20H,5,10-13H2,1H3,(H2,25,26,27,28,29)/t20-/m0/s1
InChIKeyYEQCPIHPQUSWMC-FQEVSTJZSA-N
XLogP3.71
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide (CID 44597167) is (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is YEQCPIHPQUSWMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N8O/c1-30(17-7-3-2-4-8-17)23(33)20-10-5-13-31(20)24-26-22(19-9-6-14-32(19)29-24)25-21-15-18(27-28-21)16-11-12-16/h2-4,6-9,14-16,20H,5,10-13H2,1H3,(H2,25,26,27,28,29)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide?
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 442.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44597167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).