2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

C27H31N9O4S2 — CID 67294162

IUPAC2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCS(=O)(=O)CC5)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H31N9O4S2/c1-18-15-23(32-31-18)29-25-22-3-2-9-36(22)33-27(30-25)41-21-6-4-20(5-7-21)28-24(37)17-34-10-8-19(16-34)26(38)35-11-13-42(39,40)14-12-35/h2-7,9,15,19H,8,10-14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
InChIKeyAHBAPHZVCURHJG-LJQANCHMSA-N
MW609.74 g/mol
LogP2.17
Rot. Bonds8

About 2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (PubChem CID 67294162) has the molecular formula C27H31N9O4S2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[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)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
PubChem CID67294162
Molecular FormulaC27H31N9O4S2
Molecular Weight609.74 g/mol
Exact Mass609.19
IUPAC Name2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCS(=O)(=O)CC5)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H31N9O4S2/c1-18-15-23(32-31-18)29-25-22-3-2-9-36(22)33-27(30-25)41-21-6-4-20(5-7-21)28-24(37)17-34-10-8-19(16-34)26(38)35-11-13-42(39,40)14-12-35/h2-7,9,15,19H,8,10-14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
InChIKeyAHBAPHZVCURHJG-LJQANCHMSA-N
XLogP2.17
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[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)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (CID 67294162) is 2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[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)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[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)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCS(=O)(=O)CC5)C4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is AHBAPHZVCURHJG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N9O4S2/c1-18-15-23(32-31-18)29-25-22-3-2-9-36(22)33-27(30-25)41-21-6-4-20(5-7-21)28-24(37)17-34-10-8-19(16-34)26(38)35-11-13-42(39,40)14-12-35/h2-7,9,15,19H,8,10-14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[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 609.74 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[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 67294162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).