tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H30F2N4O6 — CID 90416432

IUPACtert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1nc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc2c(-c3cc([N+](=O)[O-])ccc3Oc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C31H30F2N4O6/c1-31(2,3)43-30(38)36-12-10-18(11-13-36)25-16-22-23(17-35(4)28(22)29(34-25)41-5)21-15-20(37(39)40)7-9-26(21)42-27-8-6-19(32)14-24(27)33/h6-10,14-17H,11-13H2,1-5H3
InChIKeyYJPITXODRYONNB-UHFFFAOYSA-N
MW592.60 g/mol
LogP7.25
Rot. Bonds6

About tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90416432) has the molecular formula C31H30F2N4O6 and a molecular weight of 592.60 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90416432
Molecular FormulaC31H30F2N4O6
Molecular Weight592.60 g/mol
Exact Mass592.21
IUPAC Nametert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1nc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc2c(-c3cc([N+](=O)[O-])ccc3Oc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C31H30F2N4O6/c1-31(2,3)43-30(38)36-12-10-18(11-13-36)25-16-22-23(17-35(4)28(22)29(34-25)41-5)21-15-20(37(39)40)7-9-26(21)42-27-8-6-19(32)14-24(27)33/h6-10,14-17H,11-13H2,1-5H3
InChIKeyYJPITXODRYONNB-UHFFFAOYSA-N
XLogP7.25
TPSA108.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59457665
tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68877796
tert-butyl 7-(2-fluoro-4-nitrophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58984582
tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134589298
3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416675
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
CID 140860823
tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167700001
tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171083270
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89434330
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90416432) is tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1nc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc2c(-c3cc([N+](=O)[O-])ccc3Oc3ccc(F)cc3F)cn(C)c12.
What is the InChIKey of tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YJPITXODRYONNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O6/c1-31(2,3)43-30(38)36-12-10-18(11-13-36)25-16-22-23(17-35(4)28(22)29(34-25)41-5)21-15-20(37(39)40)7-9-26(21)42-27-8-6-19(32)14-24(27)33/h6-10,14-17H,11-13H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 592.60 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90416432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).