tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate

C32H39F3N6O3 — CID 166344611

IUPACtert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(F)c2c(c1)N(C(=O)OC(C)(C)C)C(C(=O)N1CCC(Cn3cc(CNc4c(C)cccc4C)nn3)C(F)(F)C1)C2
InChIInChI=1S/C32H39F3N6O3/c1-19-12-25(33)24-14-27(41(26(24)13-19)30(43)44-31(4,5)6)29(42)39-11-10-22(32(34,35)18-39)16-40-17-23(37-38-40)15-36-28-20(2)8-7-9-21(28)3/h7-9,12-13,17,22,27,36H,10-11,14-16,18H2,1-6H3
InChIKeyBOXVNEYQEQIMMN-UHFFFAOYSA-N
MW612.70 g/mol
LogP5.80
Rot. Bonds6

About tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate (PubChem CID 166344611) has the molecular formula C32H39F3N6O3 and a molecular weight of 612.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate
PubChem CID166344611
Molecular FormulaC32H39F3N6O3
Molecular Weight612.70 g/mol
Exact Mass612.30
IUPAC Nametert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(F)c2c(c1)N(C(=O)OC(C)(C)C)C(C(=O)N1CCC(Cn3cc(CNc4c(C)cccc4C)nn3)C(F)(F)C1)C2
InChIInChI=1S/C32H39F3N6O3/c1-19-12-25(33)24-14-27(41(26(24)13-19)30(43)44-31(4,5)6)29(42)39-11-10-22(32(34,35)18-39)16-40-17-23(37-38-40)15-36-28-20(2)8-7-9-21(28)3/h7-9,12-13,17,22,27,36H,10-11,14-16,18H2,1-6H3
InChIKeyBOXVNEYQEQIMMN-UHFFFAOYSA-N
XLogP5.80
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate (CID 166344611) is tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate is Cc1cc(F)c2c(c1)N(C(=O)OC(C)(C)C)C(C(=O)N1CCC(Cn3cc(CNc4c(C)cccc4C)nn3)C(F)(F)C1)C2.
What is the InChIKey of tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is BOXVNEYQEQIMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O3/c1-19-12-25(33)24-14-27(41(26(24)13-19)30(43)44-31(4,5)6)29(42)39-11-10-22(32(34,35)18-39)16-40-17-23(37-38-40)15-36-28-20(2)8-7-9-21(28)3/h7-9,12-13,17,22,27,36H,10-11,14-16,18H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 612.70 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-[(2,6-dimethylanilino)methyl]triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-4-fluoro-6-methyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 166344611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).