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

C25H24FN5O3 — CID 12968338

IUPACtert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C25H24FN5O3/c1-25(2,3)34-24(33)28-14-20(32)29-19-9-8-18-21(15-10-12-27-13-11-15)22(31-23(18)30-19)16-4-6-17(26)7-5-16/h4-13H,14H2,1-3H3,(H,28,33)(H2,29,30,31,32)
InChIKeyFTDCVSOQKSBVIW-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.89
Rot. Bonds5

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

tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate (PubChem CID 12968338) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
PubChem CID12968338
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Nametert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C25H24FN5O3/c1-25(2,3)34-24(33)28-14-20(32)29-19-9-8-18-21(15-10-12-27-13-11-15)22(31-23(18)30-19)16-4-6-17(26)7-5-16/h4-13H,14H2,1-3H3,(H,28,33)(H2,29,30,31,32)
InChIKeyFTDCVSOQKSBVIW-UHFFFAOYSA-N
XLogP4.89
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate (CID 12968338) is tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is FTDCVSOQKSBVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-25(2,3)34-24(33)28-14-20(32)29-19-9-8-18-21(15-10-12-27-13-11-15)22(31-23(18)30-19)16-4-6-17(26)7-5-16/h4-13H,14H2,1-3H3,(H,28,33)(H2,29,30,31,32).
What are the key properties of tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 461.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 12968338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).