2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

C29H29FN8O3S — CID 123392300

IUPAC2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc2c(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](Oc5ccc(F)cc5)C4)cc3)nn2c1
InChIInChI=1S/C29H29FN8O3S/c1-17-11-23-28(32-26-12-18(2)34-35-26)33-29(36-38(23)13-17)42-22-9-5-20(6-10-22)31-27(40)16-37-14-24(39)25(15-37)41-21-7-3-19(30)4-8-21/h3-13,24-25,39H,14-16H2,1-2H3,(H,31,40)(H2,32,33,34,35,36)/t24-,25+/m0/s1
InChIKeyNHXUFNIQEVNMKU-LOSJGSFVSA-N
MW588.67 g/mol
LogP4.17
Rot. Bonds9

About 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (PubChem CID 123392300) has the molecular formula C29H29FN8O3S and a molecular weight of 588.67 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
PubChem CID123392300
Molecular FormulaC29H29FN8O3S
Molecular Weight588.67 g/mol
Exact Mass588.21
IUPAC Name2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc2c(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](Oc5ccc(F)cc5)C4)cc3)nn2c1
InChIInChI=1S/C29H29FN8O3S/c1-17-11-23-28(32-26-12-18(2)34-35-26)33-29(36-38(23)13-17)42-22-9-5-20(6-10-22)31-27(40)16-37-14-24(39)25(15-37)41-21-7-3-19(30)4-8-21/h3-13,24-25,39H,14-16H2,1-2H3,(H,31,40)(H2,32,33,34,35,36)/t24-,25+/m0/s1
InChIKeyNHXUFNIQEVNMKU-LOSJGSFVSA-N
XLogP4.17
TPSA132.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (CID 123392300) is 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is Cc1cc2c(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](Oc5ccc(F)cc5)C4)cc3)nn2c1.
What is the InChIKey of 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is NHXUFNIQEVNMKU-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H29FN8O3S/c1-17-11-23-28(32-26-12-18(2)34-35-26)33-29(36-38(23)13-17)42-22-9-5-20(6-10-22)31-27(40)16-37-14-24(39)25(15-37)41-21-7-3-19(30)4-8-21/h3-13,24-25,39H,14-16H2,1-2H3,(H,31,40)(H2,32,33,34,35,36)/t24-,25+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 588.67 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 123392300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).