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

C20H20FN9OS — CID 23649244

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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H20FN9OS/c21-12-8-15(18(31)25-20-22-5-7-32-20)29(10-12)19-24-17(14-2-1-6-30(14)28-19)23-16-9-13(26-27-16)11-3-4-11/h1-2,5-7,9,11-12,15H,3-4,8,10H2,(H,22,25,31)(H2,23,24,26,27,28)/t12-,15+/m1/s1
InChIKeyVDOPNNVDBKPRGS-DOMZBBRYSA-N
MW453.51 g/mol
LogP3.09
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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 23649244) has the molecular formula C20H20FN9OS and a molecular weight of 453.51 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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID23649244
Molecular FormulaC20H20FN9OS
Molecular Weight453.51 g/mol
Exact Mass453.15
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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H20FN9OS/c21-12-8-15(18(31)25-20-22-5-7-32-20)29(10-12)19-24-17(14-2-1-6-30(14)28-19)23-16-9-13(26-27-16)11-3-4-11/h1-2,5-7,9,11-12,15H,3-4,8,10H2,(H,22,25,31)(H2,23,24,26,27,28)/t12-,15+/m1/s1
InChIKeyVDOPNNVDBKPRGS-DOMZBBRYSA-N
XLogP3.09
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.09
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-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 23649244) 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-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is VDOPNNVDBKPRGS-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H20FN9OS/c21-12-8-15(18(31)25-20-22-5-7-32-20)29(10-12)19-24-17(14-2-1-6-30(14)28-19)23-16-9-13(26-27-16)11-3-4-11/h1-2,5-7,9,11-12,15H,3-4,8,10H2,(H,22,25,31)(H2,23,24,26,27,28)/t12-,15+/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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 3.09, 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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23649244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).