tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine

C91H122ClF2N25O6 — CID 157294764

IUPACtert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CN1CCN(C2CCCN(c3ccn[nH]3)C2)CC1.CN1CCN([C@@H]2CCCN(c3ccn[nH]3)C2)CC1.CN1CCN([C@H]2CCCN(C3=NC(c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)N(C(=O)OC(C)(C)C)C5)C=C3)C2)CC1.CN1CCN([C@H]2CCCN(c3ccn[nH]3)C2)CC1
InChIInChI=1S/C33H38FN7O3.C19H15ClFN3O3.3C13H23N5/c1-33(2,3)44-32(43)41-20-27-30(31(41)42)23(17-26(36-27)29-21(18-35)7-5-9-24(29)34)25-10-11-28(37-25)40-12-6-8-22(19-40)39-15-13-38(4)14-16-39;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;3*1-16-7-9-17(10-8-16)12-3-2-6-18(11-12)13-4-5-14-15-13/h5,7,9-11,17,22,25H,6,8,12-16,19-20H2,1-4H3;4-7H,9H2,1-3H3;3*4-5,12H,2-3,6-11H2,1H3,(H,14,15)/t22-,25?;;2*12-;/m0.10./s1
InChIKeyBBFIVFAGSKDGIT-NLONHQTJSA-N
MW1735.59 g/mol
LogP10.55
Rot. Bonds10

About tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine

tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine (PubChem CID 157294764) has the molecular formula C91H122ClF2N25O6 and a molecular weight of 1735.59 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine
PubChem CID157294764
Molecular FormulaC91H122ClF2N25O6
Molecular Weight1735.59 g/mol
Exact Mass1733.97
IUPAC Nametert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CN1CCN(C2CCCN(c3ccn[nH]3)C2)CC1.CN1CCN([C@@H]2CCCN(c3ccn[nH]3)C2)CC1.CN1CCN([C@H]2CCCN(C3=NC(c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)N(C(=O)OC(C)(C)C)C5)C=C3)C2)CC1.CN1CCN([C@H]2CCCN(c3ccn[nH]3)C2)CC1
InChIInChI=1S/C33H38FN7O3.C19H15ClFN3O3.3C13H23N5/c1-33(2,3)44-32(43)41-20-27-30(31(41)42)23(17-26(36-27)29-21(18-35)7-5-9-24(29)34)25-10-11-28(37-25)40-12-6-8-22(19-40)39-15-13-38(4)14-16-39;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;3*1-16-7-9-17(10-8-16)12-3-2-6-18(11-12)13-4-5-14-15-13/h5,7,9-11,17,22,25H,6,8,12-16,19-20H2,1-4H3;4-7H,9H2,1-3H3;3*4-5,12H,2-3,6-11H2,1H3,(H,14,15)/t22-,25?;;2*12-;/m0.10./s1
InChIKeyBBFIVFAGSKDGIT-NLONHQTJSA-N
XLogP10.55
TPSA303.86 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.59
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Analyze tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine?
The IUPAC name of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine (CID 157294764) is tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine.
What is the SMILES notation for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine?
The canonical SMILES for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CN1CCN(C2CCCN(c3ccn[nH]3)C2)CC1.CN1CCN([C@@H]2CCCN(c3ccn[nH]3)C2)CC1.CN1CCN([C@H]2CCCN(C3=NC(c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)N(C(=O)OC(C)(C)C)C5)C=C3)C2)CC1.CN1CCN([C@H]2CCCN(c3ccn[nH]3)C2)CC1.
What is the InChIKey of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine?
The InChIKey is BBFIVFAGSKDGIT-NLONHQTJSA-N. The full InChI is InChI=1S/C33H38FN7O3.C19H15ClFN3O3.3C13H23N5/c1-33(2,3)44-32(43)41-20-27-30(31(41)42)23(17-26(36-27)29-21(18-35)7-5-9-24(29)34)25-10-11-28(37-25)40-12-6-8-22(19-40)39-15-13-38(4)14-16-39;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;3*1-16-7-9-17(10-8-16)12-3-2-6-18(11-12)13-4-5-14-15-13/h5,7,9-11,17,22,25H,6,8,12-16,19-20H2,1-4H3;4-7H,9H2,1-3H3;3*4-5,12H,2-3,6-11H2,1H3,(H,14,15)/t22-,25?;;2*12-;/m0.10./s1.
What are the key properties of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine?
tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine has a molecular weight of 1735.59 g/mol, XLogP of 10.55, 10 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]-2H-pyrrol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-methyl-4-[1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3S)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine;1-methyl-4-[(3R)-1-(1H-pyrazol-5-yl)piperidin-3-yl]piperazine is sourced from PubChem (CID 157294764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).