tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate

C45H53ClF2N6O4 — CID 159857322

IUPACtert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate
SMILESCC(c1cccc(F)c1)N(CCc1c[nH]c2ccc(Cl)nc12)C(=O)OC(C)(C)C.Cc1ccc2[nH]cc(CCN(C(=O)OC(C)(C)C)C(C)c3cccc(F)c3)c2n1
InChIInChI=1S/C23H28FN3O2.C22H25ClFN3O2/c1-15-9-10-20-21(26-15)18(14-25-20)11-12-27(22(28)29-23(3,4)5)16(2)17-7-6-8-19(24)13-17;1-14(15-6-5-7-17(24)12-15)27(21(28)29-22(2,3)4)11-10-16-13-25-18-8-9-19(23)26-20(16)18/h6-10,13-14,16,25H,11-12H2,1-5H3;5-9,12-14,25H,10-11H2,1-4H3
InChIKeyNQRPJSLEZAIULG-UHFFFAOYSA-N
MW815.41 g/mol
LogP11.45
Rot. Bonds10

About tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate

tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate (PubChem CID 159857322) has the molecular formula C45H53ClF2N6O4 and a molecular weight of 815.41 g/mol. Its IUPAC name is tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate
PubChem CID159857322
Molecular FormulaC45H53ClF2N6O4
Molecular Weight815.41 g/mol
Exact Mass814.38
IUPAC Nametert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate
SMILESCC(c1cccc(F)c1)N(CCc1c[nH]c2ccc(Cl)nc12)C(=O)OC(C)(C)C.Cc1ccc2[nH]cc(CCN(C(=O)OC(C)(C)C)C(C)c3cccc(F)c3)c2n1
InChIInChI=1S/C23H28FN3O2.C22H25ClFN3O2/c1-15-9-10-20-21(26-15)18(14-25-20)11-12-27(22(28)29-23(3,4)5)16(2)17-7-6-8-19(24)13-17;1-14(15-6-5-7-17(24)12-15)27(21(28)29-22(2,3)4)11-10-16-13-25-18-8-9-19(23)26-20(16)18/h6-10,13-14,16,25H,11-12H2,1-5H3;5-9,12-14,25H,10-11H2,1-4H3
InChIKeyNQRPJSLEZAIULG-UHFFFAOYSA-N
XLogP11.45
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.41
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate with MolForge

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Related Compounds

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N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 54034128
N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide
CID 54482824
N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide
CID 57029617
N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 57288805
Tert-butyl 4-chloro-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 58403940
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CID 58403948
tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate
CID 59724194
tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate
CID 59753517
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CID 67255664
tert-butyl 4-[4-(1-{[(E)-(2,6-dichloro-3-fluorophenyl)methylidene]amino}-1H-pyrrolo[3,2-b]pyridin-6-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 67459191

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate (CID 159857322) is tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate is CC(c1cccc(F)c1)N(CCc1c[nH]c2ccc(Cl)nc12)C(=O)OC(C)(C)C.Cc1ccc2[nH]cc(CCN(C(=O)OC(C)(C)C)C(C)c3cccc(F)c3)c2n1.
What is the InChIKey of tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate?
The InChIKey is NQRPJSLEZAIULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2.C22H25ClFN3O2/c1-15-9-10-20-21(26-15)18(14-25-20)11-12-27(22(28)29-23(3,4)5)16(2)17-7-6-8-19(24)13-17;1-14(15-6-5-7-17(24)12-15)27(21(28)29-22(2,3)4)11-10-16-13-25-18-8-9-19(23)26-20(16)18/h6-10,13-14,16,25H,11-12H2,1-5H3;5-9,12-14,25H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate?
tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate has a molecular weight of 815.41 g/mol, XLogP of 11.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate;tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate is sourced from PubChem (CID 159857322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).