tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate

C32H30FN5O3 — CID 22965734

IUPACtert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(-c3ccccc3)c(NC(=O)CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H30FN5O3/c1-32(2,3)41-31(40)35-19-26(39)36-29-24(20-8-6-5-7-9-20)18-25-27(21-14-16-34-17-15-21)28(38(4)30(25)37-29)22-10-12-23(33)13-11-22/h5-18H,19H2,1-4H3,(H,35,40)(H,36,37,39)
InChIKeyXCJHMRUQTGMTLI-UHFFFAOYSA-N
MW551.62 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate (PubChem CID 22965734) has the molecular formula C32H30FN5O3 and a molecular weight of 551.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
PubChem CID22965734
Molecular FormulaC32H30FN5O3
Molecular Weight551.62 g/mol
Exact Mass551.23
IUPAC Nametert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(-c3ccccc3)c(NC(=O)CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H30FN5O3/c1-32(2,3)41-31(40)35-19-26(39)36-29-24(20-8-6-5-7-9-20)18-25-27(21-14-16-34-17-15-21)28(38(4)30(25)37-29)22-10-12-23(33)13-11-22/h5-18H,19H2,1-4H3,(H,35,40)(H,36,37,39)
InChIKeyXCJHMRUQTGMTLI-UHFFFAOYSA-N
XLogP6.57
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate (CID 22965734) is tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate is Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(-c3ccccc3)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.
What is the InChIKey of tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is XCJHMRUQTGMTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O3/c1-32(2,3)41-31(40)35-19-26(39)36-29-24(20-8-6-5-7-9-20)18-25-27(21-14-16-34-17-15-21)28(38(4)30(25)37-29)22-10-12-23(33)13-11-22/h5-18H,19H2,1-4H3,(H,35,40)(H,36,37,39).
What are the key properties of tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 551.62 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-fluorophenyl)-1-methyl-5-phenyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 22965734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).