tert-butyl N-[(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]pyrrolidin-3-yl]carbamate

C27H33N9O3S — CID 53339082

IUPACtert-butyl N-[(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]pyrrolidin-3-yl]carbamate
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NC(=O)OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H33N9O3S/c1-17-14-22(33-32-17)30-24-21-6-5-12-36(21)34-25(31-24)40-20-9-7-18(8-10-20)28-23(37)16-35-13-11-19(15-35)29-26(38)39-27(2,3)4/h5-10,12,14,19H,11,13,15-16H2,1-4H3,(H,28,37)(H,29,38)(H2,30,31,32,33,34)/t19-/m1/s1
InChIKeyICYFXOCYOGOXBF-LJQANCHMSA-N
MW563.69 g/mol
LogP4.19
Rot. Bonds8

About tert-butyl N-[(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]pyrrolidin-3-yl]carbamate

tert-butyl N-[(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]pyrrolidin-3-yl]carbamate (PubChem CID 53339082) has the molecular formula C27H33N9O3S and a molecular weight of 563.69 g/mol. Its IUPAC name is tert-butyl N-[(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]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(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]pyrrolidin-3-yl]carbamate
PubChem CID53339082
Molecular FormulaC27H33N9O3S
Molecular Weight563.69 g/mol
Exact Mass563.24
IUPAC Nametert-butyl N-[(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]pyrrolidin-3-yl]carbamate
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NC(=O)OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H33N9O3S/c1-17-14-22(33-32-17)30-24-21-6-5-12-36(21)34-25(31-24)40-20-9-7-18(8-10-20)28-23(37)16-35-13-11-19(15-35)29-26(38)39-27(2,3)4/h5-10,12,14,19H,11,13,15-16H2,1-4H3,(H,28,37)(H,29,38)(H2,30,31,32,33,34)/t19-/m1/s1
InChIKeyICYFXOCYOGOXBF-LJQANCHMSA-N
XLogP4.19
TPSA141.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(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]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(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]pyrrolidin-3-yl]carbamate (CID 53339082) is tert-butyl N-[(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]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(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]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(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]pyrrolidin-3-yl]carbamate is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NC(=O)OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of tert-butyl N-[(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]pyrrolidin-3-yl]carbamate?
The InChIKey is ICYFXOCYOGOXBF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N9O3S/c1-17-14-22(33-32-17)30-24-21-6-5-12-36(21)34-25(31-24)40-20-9-7-18(8-10-20)28-23(37)16-35-13-11-19(15-35)29-26(38)39-27(2,3)4/h5-10,12,14,19H,11,13,15-16H2,1-4H3,(H,28,37)(H,29,38)(H2,30,31,32,33,34)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(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]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(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]pyrrolidin-3-yl]carbamate has a molecular weight of 563.69 g/mol, XLogP of 4.19, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(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]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 53339082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).