4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile

C76H74F2N22O3 — CID 157130128

IUPAC4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile
SMILESCN1CCCc2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3CNC4=O)ccnc21.N#Cc1ccn2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3CNC4=O)cnc2c1.O=C1NCc2c(-c3ccnc4c3ccn4C(F)F)ccc(Nc3ccc(N4CCNCC4)cn3)c21
InChIInChI=1S/C26H29N7O.C25H23F2N7O.C25H22N8O/c1-32-12-2-3-20-19(8-9-28-25(20)32)18-5-6-22(24-21(18)16-30-26(24)34)31-23-7-4-17(15-29-23)33-13-10-27-11-14-33;26-25(27)34-10-6-18-17(5-7-29-23(18)34)16-2-3-20(22-19(16)14-31-24(22)35)32-21-4-1-15(13-30-21)33-11-8-28-9-12-33;26-12-16-5-8-33-21(15-29-23(33)11-16)18-2-3-20(24-19(18)14-30-25(24)34)31-22-4-1-17(13-28-22)32-9-6-27-7-10-32/h4-9,15,27H,2-3,10-14,16H2,1H3,(H,29,31)(H,30,34);1-7,10,13,25,28H,8-9,11-12,14H2,(H,30,32)(H,31,35);1-5,8,11,13,15,27H,6-7,9-10,14H2,(H,28,31)(H,30,34)
InChIKeyAIYXAQLFTSAAFN-UHFFFAOYSA-N
MW1381.57 g/mol
LogP9.48
Rot. Bonds13

About 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile

4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile (PubChem CID 157130128) has the molecular formula C76H74F2N22O3 and a molecular weight of 1381.57 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile
PubChem CID157130128
Molecular FormulaC76H74F2N22O3
Molecular Weight1381.57 g/mol
Exact Mass1380.63
IUPAC Name4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile
SMILESCN1CCCc2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3CNC4=O)ccnc21.N#Cc1ccn2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3CNC4=O)cnc2c1.O=C1NCc2c(-c3ccnc4c3ccn4C(F)F)ccc(Nc3ccc(N4CCNCC4)cn3)c21
InChIInChI=1S/C26H29N7O.C25H23F2N7O.C25H22N8O/c1-32-12-2-3-20-19(8-9-28-25(20)32)18-5-6-22(24-21(18)16-30-26(24)34)31-23-7-4-17(15-29-23)33-13-10-27-11-14-33;26-25(27)34-10-6-18-17(5-7-29-23(18)34)16-2-3-20(22-19(16)14-31-24(22)35)32-21-4-1-15(13-30-21)33-11-8-28-9-12-33;26-12-16-5-8-33-21(15-29-23(33)11-16)18-2-3-20(24-19(18)14-30-25(24)34)31-22-4-1-17(13-28-22)32-9-6-27-7-10-32/h4-9,15,27H,2-3,10-14,16H2,1H3,(H,29,31)(H,30,34);1-7,10,13,25,28H,8-9,11-12,14H2,(H,30,32)(H,31,35);1-5,8,11,13,15,27H,6-7,9-10,14H2,(H,28,31)(H,30,34)
InChIKeyAIYXAQLFTSAAFN-UHFFFAOYSA-N
XLogP9.48
TPSA282.91 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001381.57
LogP ≤ 59.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile?
The IUPAC name of 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile (CID 157130128) is 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile.
What is the SMILES notation for 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile?
The canonical SMILES for 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile is CN1CCCc2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3CNC4=O)ccnc21.N#Cc1ccn2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3CNC4=O)cnc2c1.O=C1NCc2c(-c3ccnc4c3ccn4C(F)F)ccc(Nc3ccc(N4CCNCC4)cn3)c21.
What is the InChIKey of 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile?
The InChIKey is AIYXAQLFTSAAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O.C25H23F2N7O.C25H22N8O/c1-32-12-2-3-20-19(8-9-28-25(20)32)18-5-6-22(24-21(18)16-30-26(24)34)31-23-7-4-17(15-29-23)33-13-10-27-11-14-33;26-25(27)34-10-6-18-17(5-7-29-23(18)34)16-2-3-20(22-19(16)14-31-24(22)35)32-21-4-1-15(13-30-21)33-11-8-28-9-12-33;26-12-16-5-8-33-21(15-29-23(33)11-16)18-2-3-20(24-19(18)14-30-25(24)34)31-22-4-1-17(13-28-22)32-9-6-27-7-10-32/h4-9,15,27H,2-3,10-14,16H2,1H3,(H,29,31)(H,30,34);1-7,10,13,25,28H,8-9,11-12,14H2,(H,30,32)(H,31,35);1-5,8,11,13,15,27H,6-7,9-10,14H2,(H,28,31)(H,30,34).
What are the key properties of 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile?
4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile has a molecular weight of 1381.57 g/mol, XLogP of 9.48, 13 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;3-[1-oxo-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridine-7-carbonitrile is sourced from PubChem (CID 157130128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).