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

C35H44BF2N5O6 — CID 176811162

IUPACtert-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
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)OC(C)(C)C)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C35H44BF2N5O6/c1-33(2,3)47-32(45)43-11-9-10-21(20-43)23-17-25(36-48-34(4,5)35(6,7)49-36)24-18-26(40-29(24)28(23)38)31(44)42-14-12-41(13-15-42)30-27(46-8)16-22(37)19-39-30/h10,16-19,40H,9,11-15,20H2,1-8H3
InChIKeyKUZUADLZSYVVEE-UHFFFAOYSA-N
MW679.57 g/mol
LogP5.14
Rot. Bonds5

About 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

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 (PubChem CID 176811162) has the molecular formula C35H44BF2N5O6 and a molecular weight of 679.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176811162
Molecular FormulaC35H44BF2N5O6
Molecular Weight679.57 g/mol
Exact Mass679.34
IUPAC Nametert-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
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)OC(C)(C)C)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C35H44BF2N5O6/c1-33(2,3)47-32(45)43-11-9-10-21(20-43)23-17-25(36-48-34(4,5)35(6,7)49-36)24-18-26(40-29(24)28(23)38)31(44)42-14-12-41(13-15-42)30-27(46-8)16-22(37)19-39-30/h10,16-19,40H,9,11-15,20H2,1-8H3
InChIKeyKUZUADLZSYVVEE-UHFFFAOYSA-N
XLogP5.14
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.57
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)OC(C)(C)C)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 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?
The InChIKey is KUZUADLZSYVVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BF2N5O6/c1-33(2,3)47-32(45)43-11-9-10-21(20-43)23-17-25(36-48-34(4,5)35(6,7)49-36)24-18-26(40-29(24)28(23)38)31(44)42-14-12-41(13-15-42)30-27(46-8)16-22(37)19-39-30/h10,16-19,40H,9,11-15,20H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 679.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176811162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).