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

C21H22ClN9OS — CID 24785276

IUPAC(2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide
SMILESC[C@@]1(C(=O)Nc2ncc(Cl)s2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C21H22ClN9OS/c1-21(18(32)26-20-23-11-15(22)33-20)7-3-8-30(21)19-25-17(14-4-2-9-31(14)29-19)24-16-10-13(27-28-16)12-5-6-12/h2,4,9-12H,3,5-8H2,1H3,(H,23,26,32)(H2,24,25,27,28,29)/t21-/m0/s1
InChIKeyQWYVEQOENADKMY-NRFANRHFSA-N
MW483.99 g/mol
LogP4.18
Rot. Bonds6

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

(2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 24785276) has the molecular formula C21H22ClN9OS and a molecular weight of 483.99 g/mol. Its IUPAC name is (2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide
PubChem CID24785276
Molecular FormulaC21H22ClN9OS
Molecular Weight483.99 g/mol
Exact Mass483.14
IUPAC Name(2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide
SMILESC[C@@]1(C(=O)Nc2ncc(Cl)s2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C21H22ClN9OS/c1-21(18(32)26-20-23-11-15(22)33-20)7-3-8-30(21)19-25-17(14-4-2-9-31(14)29-19)24-16-10-13(27-28-16)12-5-6-12/h2,4,9-12H,3,5-8H2,1H3,(H,23,26,32)(H2,24,25,27,28,29)/t21-/m0/s1
InChIKeyQWYVEQOENADKMY-NRFANRHFSA-N
XLogP4.18
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide (CID 24785276) is (2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide is C[C@@]1(C(=O)Nc2ncc(Cl)s2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is QWYVEQOENADKMY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22ClN9OS/c1-21(18(32)26-20-23-11-15(22)33-20)7-3-8-30(21)19-25-17(14-4-2-9-31(14)29-19)24-16-10-13(27-28-16)12-5-6-12/h2,4,9-12H,3,5-8H2,1H3,(H,23,26,32)(H2,24,25,27,28,29)/t21-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide?
(2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 483.99 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24785276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).