tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate

C33H39F2N7O5 — CID 166485860

IUPACtert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc(-c3ccc4nccc(C(=O)NCC(=O)N5CCC(F)(F)C5)c4c3)cn2)CC1
InChIInChI=1S/C33H39F2N7O5/c1-32(2,3)47-31(46)41-16-14-40(15-17-41)13-11-37-30(45)27-7-5-23(19-38-27)22-4-6-26-25(18-22)24(8-10-36-26)29(44)39-20-28(43)42-12-9-33(34,35)21-42/h4-8,10,18-19H,9,11-17,20-21H2,1-3H3,(H,37,45)(H,39,44)
InChIKeyHUNCFHKNAACDCZ-UHFFFAOYSA-N
MW651.72 g/mol
LogP3.18
Rot. Bonds8

About tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 166485860) has the molecular formula C33H39F2N7O5 and a molecular weight of 651.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID166485860
Molecular FormulaC33H39F2N7O5
Molecular Weight651.72 g/mol
Exact Mass651.30
IUPAC Nametert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc(-c3ccc4nccc(C(=O)NCC(=O)N5CCC(F)(F)C5)c4c3)cn2)CC1
InChIInChI=1S/C33H39F2N7O5/c1-32(2,3)47-31(46)41-16-14-40(15-17-41)13-11-37-30(45)27-7-5-23(19-38-27)22-4-6-26-25(18-22)24(8-10-36-26)29(44)39-20-28(43)42-12-9-33(34,35)21-42/h4-8,10,18-19H,9,11-17,20-21H2,1-3H3,(H,37,45)(H,39,44)
InChIKeyHUNCFHKNAACDCZ-UHFFFAOYSA-N
XLogP3.18
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.72
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
CID 169041542
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide
CID 171107884
tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 138585805
tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
CID 169041541
(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid
CID 174316669
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide
CID 154590816
tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate
CID 168724013
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
tert-butyl 4-[2-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 55991925
N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
CID 154966246
tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 60518063
6-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-2-ethyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 154966204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 166485860) is tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc(-c3ccc4nccc(C(=O)NCC(=O)N5CCC(F)(F)C5)c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is HUNCFHKNAACDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N7O5/c1-32(2,3)47-31(46)41-16-14-40(15-17-41)13-11-37-30(45)27-7-5-23(19-38-27)22-4-6-26-25(18-22)24(8-10-36-26)29(44)39-20-28(43)42-12-9-33(34,35)21-42/h4-8,10,18-19H,9,11-17,20-21H2,1-3H3,(H,37,45)(H,39,44).
What are the key properties of tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 651.72 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 166485860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).