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

C21H22FN9OS — CID 24784541

IUPAC(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2C[C@@H](F)CN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)sn1
InChIInChI=1S/C21H22FN9OS/c1-11-7-18(33-29-11)24-20(32)16-8-13(22)10-30(16)21-25-19(15-3-2-6-31(15)28-21)23-17-9-14(26-27-17)12-4-5-12/h2-3,6-7,9,12-13,16H,4-5,8,10H2,1H3,(H,24,32)(H2,23,25,26,27,28)/t13-,16+/m1/s1
InChIKeyLFUZALUSWTYZSB-CJNGLKHVSA-N
MW467.53 g/mol
LogP3.39
Rot. Bonds6

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

(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 24784541) has the molecular formula C21H22FN9OS and a molecular weight of 467.53 g/mol. Its IUPAC name is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID24784541
Molecular FormulaC21H22FN9OS
Molecular Weight467.53 g/mol
Exact Mass467.17
IUPAC Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2C[C@@H](F)CN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)sn1
InChIInChI=1S/C21H22FN9OS/c1-11-7-18(33-29-11)24-20(32)16-8-13(22)10-30(16)21-25-19(15-3-2-6-31(15)28-21)23-17-9-14(26-27-17)12-4-5-12/h2-3,6-7,9,12-13,16H,4-5,8,10H2,1H3,(H,24,32)(H2,23,25,26,27,28)/t13-,16+/m1/s1
InChIKeyLFUZALUSWTYZSB-CJNGLKHVSA-N
XLogP3.39
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide (CID 24784541) is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide is Cc1cc(NC(=O)[C@@H]2C[C@@H](F)CN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)sn1.
What is the InChIKey of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is LFUZALUSWTYZSB-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H22FN9OS/c1-11-7-18(33-29-11)24-20(32)16-8-13(22)10-30(16)21-25-19(15-3-2-6-31(15)28-21)23-17-9-14(26-27-17)12-4-5-12/h2-3,6-7,9,12-13,16H,4-5,8,10H2,1H3,(H,24,32)(H2,23,25,26,27,28)/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24784541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).