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

C17H20N8O — CID 44597056

IUPAC(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C17H20N8O/c18-15(26)12-3-1-7-24(12)17-20-16(13-4-2-8-25(13)23-17)19-14-9-11(21-22-14)10-5-6-10/h2,4,8-10,12H,1,3,5-7H2,(H2,18,26)(H2,19,20,21,22,23)/t12-/m0/s1
InChIKeyCGJRRFJDMMUHJW-LBPRGKRZSA-N
MW352.40 g/mol
LogP1.53
Rot. Bonds5

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

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 44597056) has the molecular formula C17H20N8O and a molecular weight of 352.40 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]pyrrolidine-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]pyrrolidine-2-carboxamide
PubChem CID44597056
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C17H20N8O/c18-15(26)12-3-1-7-24(12)17-20-16(13-4-2-8-25(13)23-17)19-14-9-11(21-22-14)10-5-6-10/h2,4,8-10,12H,1,3,5-7H2,(H2,18,26)(H2,19,20,21,22,23)/t12-/m0/s1
InChIKeyCGJRRFJDMMUHJW-LBPRGKRZSA-N
XLogP1.53
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]pyrrolidine-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]pyrrolidine-2-carboxamide (CID 44597056) is (2S)-1-[4-[(5-cyclopropyl-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)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-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]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
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]pyrrolidine-2-carboxamide?
The InChIKey is CGJRRFJDMMUHJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N8O/c18-15(26)12-3-1-7-24(12)17-20-16(13-4-2-8-25(13)23-17)19-14-9-11(21-22-14)10-5-6-10/h2,4,8-10,12H,1,3,5-7H2,(H2,18,26)(H2,19,20,21,22,23)/t12-/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]pyrrolidine-2-carboxamide?
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44597056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).