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

C27H31N9O2S — CID 53340224

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m0/s1
InChIKeyOPVKJVDDNDEKSB-IBGZPJMESA-N
MW545.67 g/mol
LogP3.54
Rot. Bonds8

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide (PubChem CID 53340224) has the molecular formula C27H31N9O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide
PubChem CID53340224
Molecular FormulaC27H31N9O2S
Molecular Weight545.67 g/mol
Exact Mass545.23
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m0/s1
InChIKeyOPVKJVDDNDEKSB-IBGZPJMESA-N
XLogP3.54
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide (CID 53340224) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide?
The InChIKey is OPVKJVDDNDEKSB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m0/s1.
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide has a molecular weight of 545.67 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 53340224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).