(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C25H26F3N9O2S — CID 57384513

IUPAC(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NCC(F)(F)F)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C25H26F3N9O2S/c1-15-11-20(34-33-15)31-22-19-3-2-9-37(19)35-24(32-22)40-18-6-4-17(5-7-18)30-21(38)13-36-10-8-16(12-36)23(39)29-14-25(26,27)28/h2-7,9,11,16H,8,10,12-14H2,1H3,(H,29,39)(H,30,38)(H2,31,32,33,34,35)/t16-/m1/s1
InChIKeyVBXXGYSKTLTOBL-MRXNPFEDSA-N
MW573.61 g/mol
LogP3.59
Rot. Bonds9

About (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 57384513) has the molecular formula C25H26F3N9O2S and a molecular weight of 573.61 g/mol. Its IUPAC name is (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID57384513
Molecular FormulaC25H26F3N9O2S
Molecular Weight573.61 g/mol
Exact Mass573.19
IUPAC Name(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NCC(F)(F)F)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C25H26F3N9O2S/c1-15-11-20(34-33-15)31-22-19-3-2-9-37(19)35-24(32-22)40-18-6-4-17(5-7-18)30-21(38)13-36-10-8-16(12-36)23(39)29-14-25(26,27)28/h2-7,9,11,16H,8,10,12-14H2,1H3,(H,29,39)(H,30,38)(H2,31,32,33,34,35)/t16-/m1/s1
InChIKeyVBXXGYSKTLTOBL-MRXNPFEDSA-N
XLogP3.59
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 57384513) is (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NCC(F)(F)F)C4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is VBXXGYSKTLTOBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26F3N9O2S/c1-15-11-20(34-33-15)31-22-19-3-2-9-37(19)35-24(32-22)40-18-6-4-17(5-7-18)30-21(38)13-36-10-8-16(12-36)23(39)29-14-25(26,27)28/h2-7,9,11,16H,8,10,12-14H2,1H3,(H,29,39)(H,30,38)(H2,31,32,33,34,35)/t16-/m1/s1.
What are the key properties of (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 573.61 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 57384513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).