N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C27H31N9O3S — CID 56661565

IUPACN-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCC[C@@H]4CO)cc23)n[nH]1
InChIInChI=1S/C27H31N9O3S/c1-16-11-23(33-32-16)30-25-22-12-19(28-24(38)14-35-10-2-3-20(35)15-37)13-36(22)34-27(31-25)40-21-8-6-18(7-9-21)29-26(39)17-4-5-17/h6-9,11-13,17,20,37H,2-5,10,14-15H2,1H3,(H,28,38)(H,29,39)(H2,30,31,32,33,34)/t20-/m1/s1
InChIKeyLSEOXFVSQOHSDK-HXUWFJFHSA-N
MW561.67 g/mol
LogP3.40
Rot. Bonds10

About N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 56661565) has the molecular formula C27H31N9O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID56661565
Molecular FormulaC27H31N9O3S
Molecular Weight561.67 g/mol
Exact Mass561.23
IUPAC NameN-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCC[C@@H]4CO)cc23)n[nH]1
InChIInChI=1S/C27H31N9O3S/c1-16-11-23(33-32-16)30-25-22-12-19(28-24(38)14-35-10-2-3-20(35)15-37)13-36(22)34-27(31-25)40-21-8-6-18(7-9-21)29-26(39)17-4-5-17/h6-9,11-13,17,20,37H,2-5,10,14-15H2,1H3,(H,28,38)(H,29,39)(H2,30,31,32,33,34)/t20-/m1/s1
InChIKeyLSEOXFVSQOHSDK-HXUWFJFHSA-N
XLogP3.40
TPSA152.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.67
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 56661565) is N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCC[C@@H]4CO)cc23)n[nH]1.
What is the InChIKey of N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is LSEOXFVSQOHSDK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N9O3S/c1-16-11-23(33-32-16)30-25-22-12-19(28-24(38)14-35-10-2-3-20(35)15-37)13-36(22)34-27(31-25)40-21-8-6-18(7-9-21)29-26(39)17-4-5-17/h6-9,11-13,17,20,37H,2-5,10,14-15H2,1H3,(H,28,38)(H,29,39)(H2,30,31,32,33,34)/t20-/m1/s1.
What are the key properties of N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 561.67 g/mol, XLogP of 3.40, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 56661565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).