tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate

C29H31ClN6O3 — CID 90403309

IUPACtert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cnc3nc(-c4cc(NC(=O)N5CCCC5)ccc4Cl)[nH]c3c2)cc1
InChIInChI=1S/C29H31ClN6O3/c1-29(2,3)39-28(38)35(4)21-10-7-18(8-11-21)19-15-24-26(31-17-19)34-25(33-24)22-16-20(9-12-23(22)30)32-27(37)36-13-5-6-14-36/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyAWFJBFDYDQEJNA-UHFFFAOYSA-N
MW547.06 g/mol
LogP6.94
Rot. Bonds4

About tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate (PubChem CID 90403309) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate
PubChem CID90403309
Molecular FormulaC29H31ClN6O3
Molecular Weight547.06 g/mol
Exact Mass546.21
IUPAC Nametert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cnc3nc(-c4cc(NC(=O)N5CCCC5)ccc4Cl)[nH]c3c2)cc1
InChIInChI=1S/C29H31ClN6O3/c1-29(2,3)39-28(38)35(4)21-10-7-18(8-11-21)19-15-24-26(31-17-19)34-25(33-24)22-16-20(9-12-23(22)30)32-27(37)36-13-5-6-14-36/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyAWFJBFDYDQEJNA-UHFFFAOYSA-N
XLogP6.94
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate (CID 90403309) is tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2cnc3nc(-c4cc(NC(=O)N5CCCC5)ccc4Cl)[nH]c3c2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate?
The InChIKey is AWFJBFDYDQEJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-29(2,3)39-28(38)35(4)21-10-7-18(8-11-21)19-15-24-26(31-17-19)34-25(33-24)22-16-20(9-12-23(22)30)32-27(37)36-13-5-6-14-36/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,32,37)(H,31,33,34).
What are the key properties of tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate has a molecular weight of 547.06 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 90403309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).