tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

C30H40F2N4O5 — CID 176939834

IUPACtert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
SMILESCC.COC(=O)c1ccc(C2CC(F)(F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)nc1N
InChIInChI=1S/C28H34F2N4O5.C2H6/c1-16-13-22(37-5)19(17-9-11-34(23(16)17)26(36)39-27(2,3)4)15-33-12-10-28(29,30)14-21(33)20-8-7-18(24(31)32-20)25(35)38-6;1-2/h7-9,11,13,21H,10,12,14-15H2,1-6H3,(H2,31,32);1-2H3
InChIKeyJYDYDFWBCRKSPU-UHFFFAOYSA-N
MW574.67 g/mol
LogP6.50
Rot. Bonds5

About tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (PubChem CID 176939834) has the molecular formula C30H40F2N4O5 and a molecular weight of 574.67 g/mol. Its IUPAC name is tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
PubChem CID176939834
Molecular FormulaC30H40F2N4O5
Molecular Weight574.67 g/mol
Exact Mass574.30
IUPAC Nametert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
SMILESCC.COC(=O)c1ccc(C2CC(F)(F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)nc1N
InChIInChI=1S/C28H34F2N4O5.C2H6/c1-16-13-22(37-5)19(17-9-11-34(23(16)17)26(36)39-27(2,3)4)15-33-12-10-28(29,30)14-21(33)20-8-7-18(24(31)32-20)25(35)38-6;1-2/h7-9,11,13,21H,10,12,14-15H2,1-6H3,(H2,31,32);1-2H3
InChIKeyJYDYDFWBCRKSPU-UHFFFAOYSA-N
XLogP6.50
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[6-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939683
tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 166762639
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939635
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 4-[[(6R)-6-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175928415
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[2-(3-hydroxy-4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840164
tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840561
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840412
tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 170632716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (CID 176939834) is tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is CC.COC(=O)c1ccc(C2CC(F)(F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)nc1N.
What is the InChIKey of tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?
The InChIKey is JYDYDFWBCRKSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O5.C2H6/c1-16-13-22(37-5)19(17-9-11-34(23(16)17)26(36)39-27(2,3)4)15-33-12-10-28(29,30)14-21(33)20-8-7-18(24(31)32-20)25(35)38-6;1-2/h7-9,11,13,21H,10,12,14-15H2,1-6H3,(H2,31,32);1-2H3.
What are the key properties of tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?
tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane has a molecular weight of 574.67 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is sourced from PubChem (CID 176939834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).