benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate

C23H18F2N4O3 — CID 70853681

IUPACbenzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate
SMILESN#Cc1cnc2[nH]cc(C(O)C3=C(F)C(NC(=O)OCc4ccccc4)=CC[C@@H]3F)c2c1
InChIInChI=1S/C23H18F2N4O3/c24-17-6-7-18(29-23(31)32-12-13-4-2-1-3-5-13)20(25)19(17)21(30)16-11-28-22-15(16)8-14(9-26)10-27-22/h1-5,7-8,10-11,17,21,30H,6,12H2,(H,27,28)(H,29,31)/t17-,21?/m0/s1
InChIKeyFFKIPCRKGQUCGX-PBVYKCSPSA-N
MW436.42 g/mol
LogP4.24
Rot. Bonds5

About benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate

benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate (PubChem CID 70853681) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate
PubChem CID70853681
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Namebenzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate
SMILESN#Cc1cnc2[nH]cc(C(O)C3=C(F)C(NC(=O)OCc4ccccc4)=CC[C@@H]3F)c2c1
InChIInChI=1S/C23H18F2N4O3/c24-17-6-7-18(29-23(31)32-12-13-4-2-1-3-5-13)20(25)19(17)21(30)16-11-28-22-15(16)8-14(9-26)10-27-22/h1-5,7-8,10-11,17,21,30H,6,12H2,(H,27,28)(H,29,31)/t17-,21?/m0/s1
InChIKeyFFKIPCRKGQUCGX-PBVYKCSPSA-N
XLogP4.24
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate (CID 70853681) is benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate is N#Cc1cnc2[nH]cc(C(O)C3=C(F)C(NC(=O)OCc4ccccc4)=CC[C@@H]3F)c2c1.
What is the InChIKey of benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate?
The InChIKey is FFKIPCRKGQUCGX-PBVYKCSPSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c24-17-6-7-18(29-23(31)32-12-13-4-2-1-3-5-13)20(25)19(17)21(30)16-11-28-22-15(16)8-14(9-26)10-27-22/h1-5,7-8,10-11,17,21,30H,6,12H2,(H,27,28)(H,29,31)/t17-,21?/m0/s1.
What are the key properties of benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate?
benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate has a molecular weight of 436.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4,6-difluorocyclohexa-1,5-dien-1-yl]carbamate is sourced from PubChem (CID 70853681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).