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

C22H23N9O — CID 24785807

IUPAC(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C22H23N9O/c32-21(24-15-4-1-9-23-13-15)18-6-2-10-30(18)22-26-20(17-5-3-11-31(17)29-22)25-19-12-16(27-28-19)14-7-8-14/h1,3-5,9,11-14,18H,2,6-8,10H2,(H,24,32)(H2,25,26,27,28,29)/t18-/m0/s1
InChIKeyQDVKRHSEGADNGG-SFHVURJKSA-N
MW429.49 g/mol
LogP3.08
Rot. Bonds6

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

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-pyridin-3-ylpyrrolidine-2-carboxamide (PubChem CID 24785807) has the molecular formula C22H23N9O and a molecular weight of 429.49 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-pyridin-3-ylpyrrolidine-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-pyridin-3-ylpyrrolidine-2-carboxamide
PubChem CID24785807
Molecular FormulaC22H23N9O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C22H23N9O/c32-21(24-15-4-1-9-23-13-15)18-6-2-10-30(18)22-26-20(17-5-3-11-31(17)29-22)25-19-12-16(27-28-19)14-7-8-14/h1,3-5,9,11-14,18H,2,6-8,10H2,(H,24,32)(H2,25,26,27,28,29)/t18-/m0/s1
InChIKeyQDVKRHSEGADNGG-SFHVURJKSA-N
XLogP3.08
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-pyridin-3-ylpyrrolidine-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-pyridin-3-ylpyrrolidine-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-pyridin-3-ylpyrrolidine-2-carboxamide (CID 24785807) is (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-pyridin-3-ylpyrrolidine-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-pyridin-3-ylpyrrolidine-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-pyridin-3-ylpyrrolidine-2-carboxamide is O=C(Nc1cccnc1)[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]-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is QDVKRHSEGADNGG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N9O/c32-21(24-15-4-1-9-23-13-15)18-6-2-10-30(18)22-26-20(17-5-3-11-31(17)29-22)25-19-12-16(27-28-19)14-7-8-14/h1,3-5,9,11-14,18H,2,6-8,10H2,(H,24,32)(H2,25,26,27,28,29)/t18-/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-pyridin-3-ylpyrrolidine-2-carboxamide?
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-pyridin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-pyridin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24785807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).