tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

C28H29ClN6O5 — CID 85471387

IUPACtert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CC(=O)Nc2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)C1
InChIInChI=1S/C28H29ClN6O5/c1-28(2,3)40-27(38)35-9-8-16(15-35)11-23(36)31-18-13-21-25(30-14-18)34-24(33-21)19-12-17(6-7-20(19)29)32-26(37)22-5-4-10-39-22/h4-7,10,12-14,16H,8-9,11,15H2,1-3H3,(H,31,36)(H,32,37)(H,30,33,34)/t16-/m1/s1
InChIKeyCVWUCIJFLSVVOS-MRXNPFEDSA-N
MW565.03 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 85471387) has the molecular formula C28H29ClN6O5 and a molecular weight of 565.03 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID85471387
Molecular FormulaC28H29ClN6O5
Molecular Weight565.03 g/mol
Exact Mass564.19
IUPAC Nametert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CC(=O)Nc2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)C1
InChIInChI=1S/C28H29ClN6O5/c1-28(2,3)40-27(38)35-9-8-16(15-35)11-23(36)31-18-13-21-25(30-14-18)34-24(33-21)19-12-17(6-7-20(19)29)32-26(37)22-5-4-10-39-22/h4-7,10,12-14,16H,8-9,11,15H2,1-3H3,(H,31,36)(H,32,37)(H,30,33,34)/t16-/m1/s1
InChIKeyCVWUCIJFLSVVOS-MRXNPFEDSA-N
XLogP5.71
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 85471387) is tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CC(=O)Nc2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is CVWUCIJFLSVVOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H29ClN6O5/c1-28(2,3)40-27(38)35-9-8-16(15-35)11-23(36)31-18-13-21-25(30-14-18)34-24(33-21)19-12-17(6-7-20(19)29)32-26(37)22-5-4-10-39-22/h4-7,10,12-14,16H,8-9,11,15H2,1-3H3,(H,31,36)(H,32,37)(H,30,33,34)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 565.03 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 85471387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).