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

C28H33N9O2S — CID 53340450

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C28H33N9O2S/c1-19-16-24(33-32-19)30-26-23-6-5-14-37(23)34-28(31-26)40-22-9-7-21(8-10-22)29-25(38)18-35-15-11-20(17-35)27(39)36-12-3-2-4-13-36/h5-10,14,16,20H,2-4,11-13,15,17-18H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t20-/m1/s1
InChIKeyFNPQADNIXKBYIS-HXUWFJFHSA-N
MW559.70 g/mol
LogP3.93
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-[(3R)-3-(piperidine-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-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]acetamide (PubChem CID 53340450) has the molecular formula C28H33N9O2S and a molecular weight of 559.70 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-[(3R)-3-(piperidine-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-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]acetamide
PubChem CID53340450
Molecular FormulaC28H33N9O2S
Molecular Weight559.70 g/mol
Exact Mass559.25
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C28H33N9O2S/c1-19-16-24(33-32-19)30-26-23-6-5-14-37(23)34-28(31-26)40-22-9-7-21(8-10-22)29-25(38)18-35-15-11-20(17-35)27(39)36-12-3-2-4-13-36/h5-10,14,16,20H,2-4,11-13,15,17-18H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t20-/m1/s1
InChIKeyFNPQADNIXKBYIS-HXUWFJFHSA-N
XLogP3.93
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 53.93
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-[(3R)-3-(piperidine-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-[(3R)-3-(piperidine-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-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]acetamide (CID 53340450) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(piperidine-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-[(3R)-3-(piperidine-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-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]acetamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCCCC5)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-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]acetamide?
The InChIKey is FNPQADNIXKBYIS-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33N9O2S/c1-19-16-24(33-32-19)30-26-23-6-5-14-37(23)34-28(31-26)40-22-9-7-21(8-10-22)29-25(38)18-35-15-11-20(17-35)27(39)36-12-3-2-4-13-36/h5-10,14,16,20H,2-4,11-13,15,17-18H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t20-/m1/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-[(3R)-3-(piperidine-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-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]acetamide has a molecular weight of 559.70 g/mol, XLogP of 3.93, 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-[(3R)-3-(piperidine-1-carbonyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 53340450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).