4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol

C24H25N5O3S — CID 66711998

IUPAC4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESCS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCNCC5O)cc4)nn23)c1
InChIInChI=1S/C24H25N5O3S/c1-33(31,32)20-4-2-3-17(13-20)22-10-9-19-14-26-24(28-29(19)22)27-18-7-5-16(6-8-18)21-11-12-25-15-23(21)30/h2-10,13-14,21,23,25,30H,11-12,15H2,1H3,(H,27,28)
InChIKeyFHLBNIFRBLGWGT-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.98
Rot. Bonds5

About 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol

4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol (PubChem CID 66711998) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
PubChem CID66711998
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESCS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCNCC5O)cc4)nn23)c1
InChIInChI=1S/C24H25N5O3S/c1-33(31,32)20-4-2-3-17(13-20)22-10-9-19-14-26-24(28-29(19)22)27-18-7-5-16(6-8-18)21-11-12-25-15-23(21)30/h2-10,13-14,21,23,25,30H,11-12,15H2,1H3,(H,27,28)
InChIKeyFHLBNIFRBLGWGT-UHFFFAOYSA-N
XLogP2.98
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol?
The IUPAC name of 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol (CID 66711998) is 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol.
What is the SMILES notation for 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol?
The canonical SMILES for 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol is CS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCNCC5O)cc4)nn23)c1.
What is the InChIKey of 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol?
The InChIKey is FHLBNIFRBLGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-33(31,32)20-4-2-3-17(13-20)22-10-9-19-14-26-24(28-29(19)22)27-18-7-5-16(6-8-18)21-11-12-25-15-23(21)30/h2-10,13-14,21,23,25,30H,11-12,15H2,1H3,(H,27,28).
What are the key properties of 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol?
4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol has a molecular weight of 463.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol is sourced from PubChem (CID 66711998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).