tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

C45H57FN8O4 — CID 147752122

IUPACtert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC[C@H](C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccc(C)c(C(=O)NC)c3)c21
InChIInChI=1S/C45H57FN8O4/c1-8-28(3)53-26-48-37-24-36(50-40(39(37)53)49-31-13-11-27(2)34(21-31)41(55)47-7)29-12-14-35-38(20-29)54(33-22-32(23-33)52-17-9-10-30(46)25-52)42(56)45(35)15-18-51(19-16-45)43(57)58-44(4,5)6/h11-14,20-21,24,26,28,30,32-33H,8-10,15-19,22-23,25H2,1-7H3,(H,47,55)(H,49,50)/t28-,30+,32?,33?/m0/s1
InChIKeyHCKDPLHMGTYLJB-AZIUUANGSA-N
MW793.00 g/mol
LogP8.06
Rot. Bonds8

About tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 147752122) has the molecular formula C45H57FN8O4 and a molecular weight of 793.00 g/mol. Its IUPAC name is tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID147752122
Molecular FormulaC45H57FN8O4
Molecular Weight793.00 g/mol
Exact Mass792.45
IUPAC Nametert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC[C@H](C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccc(C)c(C(=O)NC)c3)c21
InChIInChI=1S/C45H57FN8O4/c1-8-28(3)53-26-48-37-24-36(50-40(39(37)53)49-31-13-11-27(2)34(21-31)41(55)47-7)29-12-14-35-38(20-29)54(33-22-32(23-33)52-17-9-10-30(46)25-52)42(56)45(35)15-18-51(19-16-45)43(57)58-44(4,5)6/h11-14,20-21,24,26,28,30,32-33H,8-10,15-19,22-23,25H2,1-7H3,(H,47,55)(H,49,50)/t28-,30+,32?,33?/m0/s1
InChIKeyHCKDPLHMGTYLJB-AZIUUANGSA-N
XLogP8.06
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.00
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (CID 147752122) is tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is CC[C@H](C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccc(C)c(C(=O)NC)c3)c21.
What is the InChIKey of tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is HCKDPLHMGTYLJB-AZIUUANGSA-N. The full InChI is InChI=1S/C45H57FN8O4/c1-8-28(3)53-26-48-37-24-36(50-40(39(37)53)49-31-13-11-27(2)34(21-31)41(55)47-7)29-12-14-35-38(20-29)54(33-22-32(23-33)52-17-9-10-30(46)25-52)42(56)45(35)15-18-51(19-16-45)43(57)58-44(4,5)6/h11-14,20-21,24,26,28,30,32-33H,8-10,15-19,22-23,25H2,1-7H3,(H,47,55)(H,49,50)/t28-,30+,32?,33?/m0/s1.
What are the key properties of tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 793.00 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[(2S)-butan-2-yl]-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 147752122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).