tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C32H31FN6O2 — CID 90408303

IUPACtert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4ccc5c(C#N)cn(Cc6cccc(F)c6)c5n4)ccnc3[nH]2)CC1
InChIInChI=1S/C32H31FN6O2/c1-32(2,3)41-31(40)38-13-10-21(11-14-38)28-16-26-25(9-12-35-29(26)36-28)27-8-7-24-22(17-34)19-39(30(24)37-27)18-20-5-4-6-23(33)15-20/h4-9,12,15-16,19,21H,10-11,13-14,18H2,1-3H3,(H,35,36)
InChIKeyLWEANBYBKJITNV-UHFFFAOYSA-N
MW550.64 g/mol
LogP6.75
Rot. Bonds4

About tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90408303) has the molecular formula C32H31FN6O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90408303
Molecular FormulaC32H31FN6O2
Molecular Weight550.64 g/mol
Exact Mass550.25
IUPAC Nametert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4ccc5c(C#N)cn(Cc6cccc(F)c6)c5n4)ccnc3[nH]2)CC1
InChIInChI=1S/C32H31FN6O2/c1-32(2,3)41-31(40)38-13-10-21(11-14-38)28-16-26-25(9-12-35-29(26)36-28)27-8-7-24-22(17-34)19-39(30(24)37-27)18-20-5-4-6-23(33)15-20/h4-9,12,15-16,19,21H,10-11,13-14,18H2,1-3H3,(H,35,36)
InChIKeyLWEANBYBKJITNV-UHFFFAOYSA-N
XLogP6.75
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90408303) is tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(-c4ccc5c(C#N)cn(Cc6cccc(F)c6)c5n4)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is LWEANBYBKJITNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O2/c1-32(2,3)41-31(40)38-13-10-21(11-14-38)28-16-26-25(9-12-35-29(26)36-28)27-8-7-24-22(17-34)19-39(30(24)37-27)18-20-5-4-6-23(33)15-20/h4-9,12,15-16,19,21H,10-11,13-14,18H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 550.64 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90408303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).