benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C26H21N5O3 — CID 86300491

IUPACbenzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESN#CC1(C(=O)Nc2cccc(-c3c[nH]c4ncc(NC(=O)OCc5ccccc5)cc34)c2)CC1
InChIInChI=1S/C26H21N5O3/c27-16-26(9-10-26)24(32)30-19-8-4-7-18(11-19)22-14-29-23-21(22)12-20(13-28-23)31-25(33)34-15-17-5-2-1-3-6-17/h1-8,11-14H,9-10,15H2,(H,28,29)(H,30,32)(H,31,33)
InChIKeyNOKGRZLSYPMDKI-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.22
Rot. Bonds6

About benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300491) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300491
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Namebenzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESN#CC1(C(=O)Nc2cccc(-c3c[nH]c4ncc(NC(=O)OCc5ccccc5)cc34)c2)CC1
InChIInChI=1S/C26H21N5O3/c27-16-26(9-10-26)24(32)30-19-8-4-7-18(11-19)22-14-29-23-21(22)12-20(13-28-23)31-25(33)34-15-17-5-2-1-3-6-17/h1-8,11-14H,9-10,15H2,(H,28,29)(H,30,32)(H,31,33)
InChIKeyNOKGRZLSYPMDKI-UHFFFAOYSA-N
XLogP5.22
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300491) is benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is N#CC1(C(=O)Nc2cccc(-c3c[nH]c4ncc(NC(=O)OCc5ccccc5)cc34)c2)CC1.
What is the InChIKey of benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is NOKGRZLSYPMDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c27-16-26(9-10-26)24(32)30-19-8-4-7-18(11-19)22-14-29-23-21(22)12-20(13-28-23)31-25(33)34-15-17-5-2-1-3-6-17/h1-8,11-14H,9-10,15H2,(H,28,29)(H,30,32)(H,31,33).
What are the key properties of benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 451.49 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-[(1-cyanocyclopropanecarbonyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).