tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid

C39H51F2N7O5Si — CID 67437334

IUPACtert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1c2cccnc2[C@H](NC(=O)N2CCC(n3c(=O)n(COCC[Si](C)(C)C)c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C39H51F2N7O5Si/c1-39(2,3)48(38(51)52)34-27(26-10-7-12-29(40)32(26)41)14-15-30(33-28(34)11-8-18-42-33)44-36(49)45-20-16-25(17-21-45)47-31-13-9-19-43-35(31)46(37(47)50)24-53-22-23-54(4,5)6/h7-13,18-19,25,27,30,34H,14-17,20-24H2,1-6H3,(H,44,49)(H,51,52)/t27-,30+,34-/m0/s1
InChIKeyOPQQCIVEQJVAKG-UFZHQWOOSA-N
MW763.96 g/mol
LogP7.67
Rot. Bonds9

About tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid

tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid (PubChem CID 67437334) has the molecular formula C39H51F2N7O5Si and a molecular weight of 763.96 g/mol. Its IUPAC name is tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
PubChem CID67437334
Molecular FormulaC39H51F2N7O5Si
Molecular Weight763.96 g/mol
Exact Mass763.37
IUPAC Nametert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1c2cccnc2[C@H](NC(=O)N2CCC(n3c(=O)n(COCC[Si](C)(C)C)c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C39H51F2N7O5Si/c1-39(2,3)48(38(51)52)34-27(26-10-7-12-29(40)32(26)41)14-15-30(33-28(34)11-8-18-42-33)44-36(49)45-20-16-25(17-21-45)47-31-13-9-19-43-35(31)46(37(47)50)24-53-22-23-54(4,5)6/h7-13,18-19,25,27,30,34H,14-17,20-24H2,1-6H3,(H,44,49)(H,51,52)/t27-,30+,34-/m0/s1
InChIKeyOPQQCIVEQJVAKG-UFZHQWOOSA-N
XLogP7.67
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.96
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid?
The IUPAC name of tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid (CID 67437334) is tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1c2cccnc2[C@H](NC(=O)N2CCC(n3c(=O)n(COCC[Si](C)(C)C)c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.
What is the InChIKey of tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid?
The InChIKey is OPQQCIVEQJVAKG-UFZHQWOOSA-N. The full InChI is InChI=1S/C39H51F2N7O5Si/c1-39(2,3)48(38(51)52)34-27(26-10-7-12-29(40)32(26)41)14-15-30(33-28(34)11-8-18-42-33)44-36(49)45-20-16-25(17-21-45)47-31-13-9-19-43-35(31)46(37(47)50)24-53-22-23-54(4,5)6/h7-13,18-19,25,27,30,34H,14-17,20-24H2,1-6H3,(H,44,49)(H,51,52)/t27-,30+,34-/m0/s1.
What are the key properties of tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid?
tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid has a molecular weight of 763.96 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-[[4-[2-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid is sourced from PubChem (CID 67437334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).