tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C33H40F2N6O6S — CID 86726701

IUPACtert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2c(c1N1CCC[C@H](NC(=O)OC(C)(C)C)C1)CCC2O
InChIInChI=1S/C33H40F2N6O6S/c1-32(2,3)46-30(44)37-17-9-8-14-41(16-17)26-18-12-13-22(42)24(18)36-15-21(26)38-27(43)25-29(40-31(45)47-33(4,5)6)48-28(39-25)23-19(34)10-7-11-20(23)35/h7,10-11,15,17,22,42H,8-9,12-14,16H2,1-6H3,(H,37,44)(H,38,43)(H,40,45)/t17-,22?/m0/s1
InChIKeyZITJYMJKBPICBN-LBOXEOMUSA-N
MW686.78 g/mol
LogP6.56
Rot. Bonds6

About tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 86726701) has the molecular formula C33H40F2N6O6S and a molecular weight of 686.78 g/mol. Its IUPAC name is tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
PubChem CID86726701
Molecular FormulaC33H40F2N6O6S
Molecular Weight686.78 g/mol
Exact Mass686.27
IUPAC Nametert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2c(c1N1CCC[C@H](NC(=O)OC(C)(C)C)C1)CCC2O
InChIInChI=1S/C33H40F2N6O6S/c1-32(2,3)46-30(44)37-17-9-8-14-41(16-17)26-18-12-13-22(42)24(18)36-15-21(26)38-27(43)25-29(40-31(45)47-33(4,5)6)48-28(39-25)23-19(34)10-7-11-20(23)35/h7,10-11,15,17,22,42H,8-9,12-14,16H2,1-6H3,(H,37,44)(H,38,43)(H,40,45)/t17-,22?/m0/s1
InChIKeyZITJYMJKBPICBN-LBOXEOMUSA-N
XLogP6.56
TPSA155.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86726652
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 123432253
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 123470899
[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
CID 90279324
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-[(4R)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86680098
tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate
CID 86726654
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86680034
[(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 172789070
2-[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]acetic acid
CID 172764276
[3-[[2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxymethylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
CID 146616115
tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 86713771
[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen
CID 144671599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 86726701) is tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2c(c1N1CCC[C@H](NC(=O)OC(C)(C)C)C1)CCC2O.
What is the InChIKey of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The InChIKey is ZITJYMJKBPICBN-LBOXEOMUSA-N. The full InChI is InChI=1S/C33H40F2N6O6S/c1-32(2,3)46-30(44)37-17-9-8-14-41(16-17)26-18-12-13-22(42)24(18)36-15-21(26)38-27(43)25-29(40-31(45)47-33(4,5)6)48-28(39-25)23-19(34)10-7-11-20(23)35/h7,10-11,15,17,22,42H,8-9,12-14,16H2,1-6H3,(H,37,44)(H,38,43)(H,40,45)/t17-,22?/m0/s1.
What are the key properties of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 686.78 g/mol, XLogP of 6.56, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 86726701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).