tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide)

C89H113ClF2N26O11 — CID 161486241

IUPACtert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide)
SMILESC.CC(=O)NC1CCCN(c2ccn[nH]2)C1.CC(=O)N[C@@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(=O)N[C@@H]1CCCN(c2ccn[nH]2)C1.CC(=O)N[C@@H]1CCCN(c2ccn[nH]2)C1.CC(=O)N[C@H]1CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O
InChIInChI=1S/C29H30FN7O4.C19H15ClFN3O3.4C10H16N4O.CH4/c1-17(38)32-19-8-6-11-35(15-19)24-10-12-37(34-24)23-13-21(25-18(14-31)7-5-9-20(25)30)33-22-16-36(27(39)26(22)23)28(40)41-29(2,3)4;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;4*1-8(15)12-9-3-2-6-14(7-9)10-4-5-11-13-10;/h5,7,9-10,12-13,19H,6,8,11,15-16H2,1-4H3,(H,32,38);4-7H,9H2,1-3H3;4*4-5,9H,2-3,6-7H2,1H3,(H,11,13)(H,12,15);1H4/t19-;;3*9-;;/m1.110../s1
InChIKeyWEZXXZGURLCARZ-YFIWCPQFSA-N
MW1796.50 g/mol
LogP10.94
Rot. Bonds13

About tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide)

tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide) (PubChem CID 161486241) has the molecular formula C89H113ClF2N26O11 and a molecular weight of 1796.50 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide).

Molecular Properties

Compound Nametert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide)
PubChem CID161486241
Molecular FormulaC89H113ClF2N26O11
Molecular Weight1796.50 g/mol
Exact Mass1794.87
IUPAC Nametert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide)
SMILESC.CC(=O)NC1CCCN(c2ccn[nH]2)C1.CC(=O)N[C@@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(=O)N[C@@H]1CCCN(c2ccn[nH]2)C1.CC(=O)N[C@@H]1CCCN(c2ccn[nH]2)C1.CC(=O)N[C@H]1CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O
InChIInChI=1S/C29H30FN7O4.C19H15ClFN3O3.4C10H16N4O.CH4/c1-17(38)32-19-8-6-11-35(15-19)24-10-12-37(34-24)23-13-21(25-18(14-31)7-5-9-20(25)30)33-22-16-36(27(39)26(22)23)28(40)41-29(2,3)4;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;4*1-8(15)12-9-3-2-6-14(7-9)10-4-5-11-13-10;/h5,7,9-10,12-13,19H,6,8,11,15-16H2,1-4H3,(H,32,38);4-7H,9H2,1-3H3;4*4-5,9H,2-3,6-7H2,1H3,(H,11,13)(H,12,15);1H4/t19-;;3*9-;;/m1.110../s1
InChIKeyWEZXXZGURLCARZ-YFIWCPQFSA-N
XLogP10.94
TPSA460.82 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001796.50
LogP ≤ 510.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Analyze tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide)?
The IUPAC name of tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide) (CID 161486241) is tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide).
What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide)?
The canonical SMILES for tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide) is C.CC(=O)NC1CCCN(c2ccn[nH]2)C1.CC(=O)N[C@@H]1CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(=O)N[C@@H]1CCCN(c2ccn[nH]2)C1.CC(=O)N[C@@H]1CCCN(c2ccn[nH]2)C1.CC(=O)N[C@H]1CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.
What is the InChIKey of tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide)?
The InChIKey is WEZXXZGURLCARZ-YFIWCPQFSA-N. The full InChI is InChI=1S/C29H30FN7O4.C19H15ClFN3O3.4C10H16N4O.CH4/c1-17(38)32-19-8-6-11-35(15-19)24-10-12-37(34-24)23-13-21(25-18(14-31)7-5-9-20(25)30)33-22-16-36(27(39)26(22)23)28(40)41-29(2,3)4;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;4*1-8(15)12-9-3-2-6-14(7-9)10-4-5-11-13-10;/h5,7,9-10,12-13,19H,6,8,11,15-16H2,1-4H3,(H,32,38);4-7H,9H2,1-3H3;4*4-5,9H,2-3,6-7H2,1H3,(H,11,13)(H,12,15);1H4/t19-;;3*9-;;/m1.110../s1.
What are the key properties of tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide)?
tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide) has a molecular weight of 1796.50 g/mol, XLogP of 10.94, 13 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3R)-3-acetamidopiperidin-1-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane;N-[1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;N-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide;bis(N-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]acetamide) is sourced from PubChem (CID 161486241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).