tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C35H45BFN5O6 — CID 176811874

IUPACtert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c3[nH]c(C4=CCCN(C(=O)OC(C)(C)C)C4)cc3c2)CC1
InChIInChI=1S/C35H45BFN5O6/c1-33(2,3)46-32(44)42-11-9-10-22(21-42)27-18-23-16-24(17-26(29(23)39-27)36-47-34(4,5)35(6,7)48-36)31(43)41-14-12-40(13-15-41)30-28(45-8)19-25(37)20-38-30/h10,16-20,39H,9,11-15,21H2,1-8H3
InChIKeyMNXOCNZJCVYGKY-UHFFFAOYSA-N
MW661.58 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176811874) has the molecular formula C35H45BFN5O6 and a molecular weight of 661.58 g/mol. Its IUPAC name is tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176811874
Molecular FormulaC35H45BFN5O6
Molecular Weight661.58 g/mol
Exact Mass661.34
IUPAC Nametert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c3[nH]c(C4=CCCN(C(=O)OC(C)(C)C)C4)cc3c2)CC1
InChIInChI=1S/C35H45BFN5O6/c1-33(2,3)46-32(44)42-11-9-10-22(21-42)27-18-23-16-24(17-26(29(23)39-27)36-47-34(4,5)35(6,7)48-36)31(43)41-14-12-40(13-15-41)30-28(45-8)19-25(37)20-38-30/h10,16-20,39H,9,11-15,21H2,1-8H3
InChIKeyMNXOCNZJCVYGKY-UHFFFAOYSA-N
XLogP5.00
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176811162
[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 177170568
tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461747
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 176811379
tert-butyl 4-[6-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 148655506
tert-butyl 5-[2-[(3Z)-3-(aminomethylidene)-4-ethyliminopyrrolidine-1-carbonyl]-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177171524
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid
CID 177170874
tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde
CID 177172040
tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176811483
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 177171659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176811874) is tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(F)cnc1N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c3[nH]c(C4=CCCN(C(=O)OC(C)(C)C)C4)cc3c2)CC1.
What is the InChIKey of tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MNXOCNZJCVYGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45BFN5O6/c1-33(2,3)46-32(44)42-11-9-10-22(21-42)27-18-23-16-24(17-26(29(23)39-27)36-47-34(4,5)35(6,7)48-36)31(43)41-14-12-40(13-15-41)30-28(45-8)19-25(37)20-38-30/h10,16-20,39H,9,11-15,21H2,1-8H3.
What are the key properties of tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 661.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176811874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).