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

C27H33N9O2S — CID 57384512

IUPAC(3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H33N9O2S/c1-17-14-22(33-32-17)29-24-21-6-5-12-36(21)34-26(30-24)39-20-9-7-19(8-10-20)28-23(37)16-35-13-11-18(15-35)25(38)31-27(2,3)4/h5-10,12,14,18H,11,13,15-16H2,1-4H3,(H,28,37)(H,31,38)(H2,29,30,32,33,34)/t18-/m1/s1
InChIKeySMOTZGTWZKCZAR-GOSISDBHSA-N
MW547.69 g/mol
LogP3.83
Rot. Bonds8

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

(3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 57384512) has the molecular formula C27H33N9O2S and a molecular weight of 547.69 g/mol. Its IUPAC name is (3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID57384512
Molecular FormulaC27H33N9O2S
Molecular Weight547.69 g/mol
Exact Mass547.25
IUPAC Name(3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H33N9O2S/c1-17-14-22(33-32-17)29-24-21-6-5-12-36(21)34-26(30-24)39-20-9-7-19(8-10-20)28-23(37)16-35-13-11-18(15-35)25(38)31-27(2,3)4/h5-10,12,14,18H,11,13,15-16H2,1-4H3,(H,28,37)(H,31,38)(H2,29,30,32,33,34)/t18-/m1/s1
InChIKeySMOTZGTWZKCZAR-GOSISDBHSA-N
XLogP3.83
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 57384512) is (3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of (3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is SMOTZGTWZKCZAR-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33N9O2S/c1-17-14-22(33-32-17)29-24-21-6-5-12-36(21)34-26(30-24)39-20-9-7-19(8-10-20)28-23(37)16-35-13-11-18(15-35)25(38)31-27(2,3)4/h5-10,12,14,18H,11,13,15-16H2,1-4H3,(H,28,37)(H,31,38)(H2,29,30,32,33,34)/t18-/m1/s1.
What are the key properties of (3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 547.69 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 57384512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).