(4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

C98H99F2N23O5 — CID 157401037

IUPAC(4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESC[C@@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccc(F)cc1.Cc1ccccc1OCC(=O)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]n4)ccc31)C2.O=C(CCc1cccc(F)c1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]n4)ccc31)C2.O=C(CCc1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]n4)ccc31)C2
InChIInChI=1S/C25H25FN6O.C25H26N6O2.C25H26N6O.C23H22FN5O/c26-18-3-1-2-16(12-18)4-9-25(33)32-19-5-7-23(32)17(13-19)15-31-11-10-21-24(31)8-6-20(28-21)22-14-27-30-29-22;1-16-4-2-3-5-24(16)33-15-25(32)31-18-6-8-22(31)17(12-18)14-30-11-10-20-23(30)9-7-19(27-20)21-13-26-29-28-21;32-25(11-6-17-4-2-1-3-5-17)31-19-7-9-23(31)18(14-19)16-30-13-12-21-24(30)10-8-20(27-21)22-15-26-29-28-22;1-15-10-16(14-29(15)23(30)17-2-4-19(24)5-3-17)13-28-9-8-21-22(28)7-6-20(27-21)18-11-25-26-12-18/h1-3,6,8,10-12,14,17,19,23H,4-5,7,9,13,15H2,(H,27,29,30);2-5,7,9-11,13,17-18,22H,6,8,12,14-15H2,1H3,(H,26,28,29);1-5,8,10,12-13,15,18-19,23H,6-7,9,11,14,16H2,(H,26,28,29);2-9,11-12,15-16H,10,13-14H2,1H3,(H,25,26)/t;;;15-,16?/m...1/s1
InChIKeyBNDYFIZHUYAQIU-UNQOVWLLSA-N
MW1717.02 g/mol
LogP15.51
Rot. Bonds22

About (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

(4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 157401037) has the molecular formula C98H99F2N23O5 and a molecular weight of 1717.02 g/mol. Its IUPAC name is (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.

Molecular Properties

Compound Name(4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
PubChem CID157401037
Molecular FormulaC98H99F2N23O5
Molecular Weight1717.02 g/mol
Exact Mass1715.82
IUPAC Name(4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESC[C@@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccc(F)cc1.Cc1ccccc1OCC(=O)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]n4)ccc31)C2.O=C(CCc1cccc(F)c1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]n4)ccc31)C2.O=C(CCc1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]n4)ccc31)C2
InChIInChI=1S/C25H25FN6O.C25H26N6O2.C25H26N6O.C23H22FN5O/c26-18-3-1-2-16(12-18)4-9-25(33)32-19-5-7-23(32)17(13-19)15-31-11-10-21-24(31)8-6-20(28-21)22-14-27-30-29-22;1-16-4-2-3-5-24(16)33-15-25(32)31-18-6-8-22(31)17(12-18)14-30-11-10-20-23(30)9-7-19(27-20)21-13-26-29-28-21;32-25(11-6-17-4-2-1-3-5-17)31-19-7-9-23(31)18(14-19)16-30-13-12-21-24(30)10-8-20(27-21)22-15-26-29-28-22;1-15-10-16(14-29(15)23(30)17-2-4-19(24)5-3-17)13-28-9-8-21-22(28)7-6-20(27-21)18-11-25-26-12-18/h1-3,6,8,10-12,14,17,19,23H,4-5,7,9,13,15H2,(H,27,29,30);2-5,7,9-11,13,17-18,22H,6,8,12,14-15H2,1H3,(H,26,28,29);1-5,8,10,12-13,15,18-19,23H,6-7,9,11,14,16H2,(H,26,28,29);2-9,11-12,15-16H,10,13-14H2,1H3,(H,25,26)/t;;;15-,16?/m...1/s1
InChIKeyBNDYFIZHUYAQIU-UNQOVWLLSA-N
XLogP15.51
TPSA315.14 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.02
LogP ≤ 515.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The IUPAC name of (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 157401037) is (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
What is the SMILES notation for (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The canonical SMILES for (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is C[C@@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccc(F)cc1.Cc1ccccc1OCC(=O)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]n4)ccc31)C2.O=C(CCc1cccc(F)c1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]n4)ccc31)C2.O=C(CCc1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]n4)ccc31)C2.
What is the InChIKey of (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The InChIKey is BNDYFIZHUYAQIU-UNQOVWLLSA-N. The full InChI is InChI=1S/C25H25FN6O.C25H26N6O2.C25H26N6O.C23H22FN5O/c26-18-3-1-2-16(12-18)4-9-25(33)32-19-5-7-23(32)17(13-19)15-31-11-10-21-24(31)8-6-20(28-21)22-14-27-30-29-22;1-16-4-2-3-5-24(16)33-15-25(32)31-18-6-8-22(31)17(12-18)14-30-11-10-20-23(30)9-7-19(27-20)21-13-26-29-28-21;32-25(11-6-17-4-2-1-3-5-17)31-19-7-9-23(31)18(14-19)16-30-13-12-21-24(30)10-8-20(27-21)22-15-26-29-28-22;1-15-10-16(14-29(15)23(30)17-2-4-19(24)5-3-17)13-28-9-8-21-22(28)7-6-20(27-21)18-11-25-26-12-18/h1-3,6,8,10-12,14,17,19,23H,4-5,7,9,13,15H2,(H,27,29,30);2-5,7,9-11,13,17-18,22H,6,8,12,14-15H2,1H3,(H,26,28,29);1-5,8,10,12-13,15,18-19,23H,6-7,9,11,14,16H2,(H,26,28,29);2-9,11-12,15-16H,10,13-14H2,1H3,(H,25,26)/t;;;15-,16?/m...1/s1.
What are the key properties of (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
(4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one has a molecular weight of 1717.02 g/mol, XLogP of 15.51, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone;3-(3-fluorophenyl)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one;2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;3-phenyl-1-[2-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is sourced from PubChem (CID 157401037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).