tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C31H35F2N6O2+ — CID 175639106

IUPACtert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2cc3c[n+](CC4CC=C(c5cc6cn[nH]c6cc5F)NC4)[nH]c3cc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H34F2N6O2/c1-18-5-8-29(39(15-18)30(40)41-31(2,3)4)23-10-21-17-38(37-28(21)12-25(23)33)16-19-6-7-26(34-13-19)22-9-20-14-35-36-27(20)11-24(22)32/h7-12,14,17-19,34H,5-6,13,15-16H2,1-4H3,(H,35,36)/p+1
InChIKeyOZFHLVSCDNXZTH-UHFFFAOYSA-O
MW561.66 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175639106) has the molecular formula C31H35F2N6O2+ and a molecular weight of 561.66 g/mol. Its IUPAC name is tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID175639106
Molecular FormulaC31H35F2N6O2+
Molecular Weight561.66 g/mol
Exact Mass561.28
IUPAC Nametert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2cc3c[n+](CC4CC=C(c5cc6cn[nH]c6cc5F)NC4)[nH]c3cc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H34F2N6O2/c1-18-5-8-29(39(15-18)30(40)41-31(2,3)4)23-10-21-17-38(37-28(21)12-25(23)33)16-19-6-7-26(34-13-19)22-9-20-14-35-36-27(20)11-24(22)32/h7-12,14,17-19,34H,5-6,13,15-16H2,1-4H3,(H,35,36)/p+1
InChIKeyOZFHLVSCDNXZTH-UHFFFAOYSA-O
XLogP5.88
TPSA89.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 175639106) is tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is CC1CC=C(c2cc3c[n+](CC4CC=C(c5cc6cn[nH]c6cc5F)NC4)[nH]c3cc2F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OZFHLVSCDNXZTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34F2N6O2/c1-18-5-8-29(39(15-18)30(40)41-31(2,3)4)23-10-21-17-38(37-28(21)12-25(23)33)16-19-6-7-26(34-13-19)22-9-20-14-35-36-27(20)11-24(22)32/h7-12,14,17-19,34H,5-6,13,15-16H2,1-4H3,(H,35,36)/p+1.
What are the key properties of tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 5.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[6-fluoro-2-[[6-(6-fluoro-1H-indazol-5-yl)-1,2,3,4-tetrahydropyridin-3-yl]methyl]-1H-indazol-2-ium-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175639106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).