2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol

C27H29F2N5O3 — CID 86581580

IUPAC2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol
SMILESCOc1cc(C2CCN(CCO)CC2(F)F)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C27H29F2N5O3/c1-36-24-6-4-3-5-20(24)23-10-8-19-16-30-26(32-34(19)23)31-22-9-7-18(15-25(22)37-2)21-11-12-33(13-14-35)17-27(21,28)29/h3-10,15-16,21,35H,11-14,17H2,1-2H3,(H,31,32)
InChIKeyWJRHQQCLHRVCTB-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.57
Rot. Bonds8

About 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol

2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol (PubChem CID 86581580) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol
PubChem CID86581580
Molecular FormulaC27H29F2N5O3
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Name2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol
SMILESCOc1cc(C2CCN(CCO)CC2(F)F)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C27H29F2N5O3/c1-36-24-6-4-3-5-20(24)23-10-8-19-16-30-26(32-34(19)23)31-22-9-7-18(15-25(22)37-2)21-11-12-33(13-14-35)17-27(21,28)29/h3-10,15-16,21,35H,11-14,17H2,1-2H3,(H,31,32)
InChIKeyWJRHQQCLHRVCTB-UHFFFAOYSA-N
XLogP4.57
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol (CID 86581580) is 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol is COc1cc(C2CCN(CCO)CC2(F)F)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol?
The InChIKey is WJRHQQCLHRVCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3/c1-36-24-6-4-3-5-20(24)23-10-8-19-16-30-26(32-34(19)23)31-22-9-7-18(15-25(22)37-2)21-11-12-33(13-14-35)17-27(21,28)29/h3-10,15-16,21,35H,11-14,17H2,1-2H3,(H,31,32).
What are the key properties of 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol?
2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol has a molecular weight of 509.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 86581580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).