tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate

C26H26FN5O3 — CID 12968340

IUPACtert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C26H26FN5O3/c1-26(2,3)35-25(34)29-15-12-21(33)30-20-9-8-19-22(16-10-13-28-14-11-16)23(32-24(19)31-20)17-4-6-18(27)7-5-17/h4-11,13-14H,12,15H2,1-3H3,(H,29,34)(H2,30,31,32,33)
InChIKeyWQXVPYHCCZQASS-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate (PubChem CID 12968340) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate
PubChem CID12968340
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Nametert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C26H26FN5O3/c1-26(2,3)35-25(34)29-15-12-21(33)30-20-9-8-19-22(16-10-13-28-14-11-16)23(32-24(19)31-20)17-4-6-18(27)7-5-17/h4-11,13-14H,12,15H2,1-3H3,(H,29,34)(H2,30,31,32,33)
InChIKeyWQXVPYHCCZQASS-UHFFFAOYSA-N
XLogP5.28
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate (CID 12968340) is tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is WQXVPYHCCZQASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-26(2,3)35-25(34)29-15-12-21(33)30-20-9-8-19-22(16-10-13-28-14-11-16)23(32-24(19)31-20)17-4-6-18(27)7-5-17/h4-11,13-14H,12,15H2,1-3H3,(H,29,34)(H2,30,31,32,33).
What are the key properties of tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 475.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 12968340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).