4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C41H33F4N9 — CID 152512610

IUPAC4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(C2CCN(c3c(Cc4ccnc(C(F)(F)F)c4F)ccc4c3Cc3ccccc3-4)CC2)C1
InChIInChI=1S/C41H33F4N9/c42-36-26(7-13-48-38(36)41(43,44)45)17-27-5-6-32-31-4-2-1-3-25(31)18-34(32)37(27)52-15-9-30(10-16-52)53-23-40(24-53,11-12-46)54-22-29(21-51-54)35-28(19-47)20-50-39-33(35)8-14-49-39/h1-8,13-14,20-22,30H,9-11,15-18,23-24H2,(H,49,50)
InChIKeyYFVHBAMHCOEUOV-UHFFFAOYSA-N
MW727.77 g/mol
LogP7.61
Rot. Bonds7

About 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 152512610) has the molecular formula C41H33F4N9 and a molecular weight of 727.77 g/mol. Its IUPAC name is 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID152512610
Molecular FormulaC41H33F4N9
Molecular Weight727.77 g/mol
Exact Mass727.28
IUPAC Name4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(C2CCN(c3c(Cc4ccnc(C(F)(F)F)c4F)ccc4c3Cc3ccccc3-4)CC2)C1
InChIInChI=1S/C41H33F4N9/c42-36-26(7-13-48-38(36)41(43,44)45)17-27-5-6-32-31-4-2-1-3-25(31)18-34(32)37(27)52-15-9-30(10-16-52)53-23-40(24-53,11-12-46)54-22-29(21-51-54)35-28(19-47)20-50-39-33(35)8-14-49-39/h1-8,13-14,20-22,30H,9-11,15-18,23-24H2,(H,49,50)
InChIKeyYFVHBAMHCOEUOV-UHFFFAOYSA-N
XLogP7.61
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 152512610) is 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(C2CCN(c3c(Cc4ccnc(C(F)(F)F)c4F)ccc4c3Cc3ccccc3-4)CC2)C1.
What is the InChIKey of 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is YFVHBAMHCOEUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F4N9/c42-36-26(7-13-48-38(36)41(43,44)45)17-27-5-6-32-31-4-2-1-3-25(31)18-34(32)37(27)52-15-9-30(10-16-52)53-23-40(24-53,11-12-46)54-22-29(21-51-54)35-28(19-47)20-50-39-33(35)8-14-49-39/h1-8,13-14,20-22,30H,9-11,15-18,23-24H2,(H,49,50).
What are the key properties of 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 727.77 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(cyanomethyl)-1-[1-[2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-9H-fluoren-1-yl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 152512610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).