2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid

C61H64F2N14O10S2 — CID 159443565

IUPAC2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(CCNC(=O)c4ccccc4C(=O)O)c3)n2)C1.N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(CCNC(=O)c4ccccc4C(=O)O)c3)n2)C1
InChIInChI=1S/C33H36FN7O6S.C28H28FN7O4S/c1-33(2,3)47-32(46)37-21-8-7-14-40(18-21)27-24(34)11-6-12-25(27)38-29(43)26-19-48-30(39-26)20-16-36-41(17-20)15-13-35-28(42)22-9-4-5-10-23(22)31(44)45;29-21-8-3-9-22(24(21)35-11-4-5-18(30)15-35)33-26(38)23-16-41-27(34-23)17-13-32-36(14-17)12-10-31-25(37)19-6-1-2-7-20(19)28(39)40/h4-6,9-12,16-17,19,21H,7-8,13-15,18H2,1-3H3,(H,35,42)(H,37,46)(H,38,43)(H,44,45);1-3,6-9,13-14,16,18H,4-5,10-12,15,30H2,(H,31,37)(H,33,38)(H,39,40)/t21-;18-/m11/s1
InChIKeyLSLYXDMKCWDMBX-RSGWTJEYSA-N
MW1255.40 g/mol
LogP8.47
Rot. Bonds19

About 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid

2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid (PubChem CID 159443565) has the molecular formula C61H64F2N14O10S2 and a molecular weight of 1255.40 g/mol. Its IUPAC name is 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid
PubChem CID159443565
Molecular FormulaC61H64F2N14O10S2
Molecular Weight1255.40 g/mol
Exact Mass1254.43
IUPAC Name2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(CCNC(=O)c4ccccc4C(=O)O)c3)n2)C1.N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(CCNC(=O)c4ccccc4C(=O)O)c3)n2)C1
InChIInChI=1S/C33H36FN7O6S.C28H28FN7O4S/c1-33(2,3)47-32(46)37-21-8-7-14-40(18-21)27-24(34)11-6-12-25(27)38-29(43)26-19-48-30(39-26)20-16-36-41(17-20)15-13-35-28(42)22-9-4-5-10-23(22)31(44)45;29-21-8-3-9-22(24(21)35-11-4-5-18(30)15-35)33-26(38)23-16-41-27(34-23)17-13-32-36(14-17)12-10-31-25(37)19-6-1-2-7-20(19)28(39)40/h4-6,9-12,16-17,19,21H,7-8,13-15,18H2,1-3H3,(H,35,42)(H,37,46)(H,38,43)(H,44,45);1-3,6-9,13-14,16,18H,4-5,10-12,15,30H2,(H,31,37)(H,33,38)(H,39,40)/t21-;18-/m11/s1
InChIKeyLSLYXDMKCWDMBX-RSGWTJEYSA-N
XLogP8.47
TPSA323.25 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001255.40
LogP ≤ 58.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid (CID 159443565) is 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(CCNC(=O)c4ccccc4C(=O)O)c3)n2)C1.N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(CCNC(=O)c4ccccc4C(=O)O)c3)n2)C1.
What is the InChIKey of 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid?
The InChIKey is LSLYXDMKCWDMBX-RSGWTJEYSA-N. The full InChI is InChI=1S/C33H36FN7O6S.C28H28FN7O4S/c1-33(2,3)47-32(46)37-21-8-7-14-40(18-21)27-24(34)11-6-12-25(27)38-29(43)26-19-48-30(39-26)20-16-36-41(17-20)15-13-35-28(42)22-9-4-5-10-23(22)31(44)45;29-21-8-3-9-22(24(21)35-11-4-5-18(30)15-35)33-26(38)23-16-41-27(34-23)17-13-32-36(14-17)12-10-31-25(37)19-6-1-2-7-20(19)28(39)40/h4-6,9-12,16-17,19,21H,7-8,13-15,18H2,1-3H3,(H,35,42)(H,37,46)(H,38,43)(H,44,45);1-3,6-9,13-14,16,18H,4-5,10-12,15,30H2,(H,31,37)(H,33,38)(H,39,40)/t21-;18-/m11/s1.
What are the key properties of 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid?
2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid has a molecular weight of 1255.40 g/mol, XLogP of 8.47, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 159443565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).