4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C56H63F2N7O8S2 — CID 171585974

IUPAC4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(-c3c(F)cc(C(C)(O)C4CC4)cc3F)cs2)C1
InChIInChI=1S/C56H63F2N7O8S2/c1-54(2)15-13-36(44(29-54)50-24-37(33-74-50)51-45(57)25-39(26-46(51)58)56(4,68)38-5-6-38)32-63-19-21-64(22-20-63)40-7-9-43(49(27-40)73-41-23-35-14-18-59-52(35)61-31-41)53(66)62-75(71,72)42-8-10-47(48(28-42)65(69)70)60-30-34-11-16-55(3,67)17-12-34/h7-10,14,18,23-28,31,33-34,38,60,67-68H,5-6,11-13,15-17,19-22,29-30,32H2,1-4H3,(H,59,61)(H,62,66)
InChIKeyXKJPGMHRMJQFPZ-UHFFFAOYSA-N
MW1064.29 g/mol
LogP11.15
Rot. Bonds16

About 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171585974) has the molecular formula C56H63F2N7O8S2 and a molecular weight of 1064.29 g/mol. Its IUPAC name is 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

Compound Name4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
PubChem CID171585974
Molecular FormulaC56H63F2N7O8S2
Molecular Weight1064.29 g/mol
Exact Mass1063.41
IUPAC Name4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(-c3c(F)cc(C(C)(O)C4CC4)cc3F)cs2)C1
InChIInChI=1S/C56H63F2N7O8S2/c1-54(2)15-13-36(44(29-54)50-24-37(33-74-50)51-45(57)25-39(26-46(51)58)56(4,68)38-5-6-38)32-63-19-21-64(22-20-63)40-7-9-43(49(27-40)73-41-23-35-14-18-59-52(35)61-31-41)53(66)62-75(71,72)42-8-10-47(48(28-42)65(69)70)60-30-34-11-16-55(3,67)17-12-34/h7-10,14,18,23-28,31,33-34,38,60,67-68H,5-6,11-13,15-17,19-22,29-30,32H2,1-4H3,(H,59,61)(H,62,66)
InChIKeyXKJPGMHRMJQFPZ-UHFFFAOYSA-N
XLogP11.15
TPSA203.26 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.29
LogP ≤ 511.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide with MolForge

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Related Compounds

4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171585958
4-[4-[[2-[4-[2,6-difluoro-4-(3-hydroxypentan-3-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171585872
4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171585923
4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171585899
4-[4-[[2-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171585893
4-[4-[[2-[4-[5,5-dimethyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]cyclohexen-1-yl]phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 169447700
4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 153346916
4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171585909
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxothian-4-yl)methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 86267952
4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 142622437
4-[4-[[2-(4-chloro-2-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 85470949
[4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]piperidin-1-yl]methanesulfinate
CID 137355390

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The IUPAC name of 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171585974) is 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.
What is the SMILES notation for 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The canonical SMILES for 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(-c3c(F)cc(C(C)(O)C4CC4)cc3F)cs2)C1.
What is the InChIKey of 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The InChIKey is XKJPGMHRMJQFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63F2N7O8S2/c1-54(2)15-13-36(44(29-54)50-24-37(33-74-50)51-45(57)25-39(26-46(51)58)56(4,68)38-5-6-38)32-63-19-21-64(22-20-63)40-7-9-43(49(27-40)73-41-23-35-14-18-59-52(35)61-31-41)53(66)62-75(71,72)42-8-10-47(48(28-42)65(69)70)60-30-34-11-16-55(3,67)17-12-34/h7-10,14,18,23-28,31,33-34,38,60,67-68H,5-6,11-13,15-17,19-22,29-30,32H2,1-4H3,(H,59,61)(H,62,66).
What are the key properties of 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1064.29 g/mol, XLogP of 11.15, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4-[4-(1-cyclopropyl-1-hydroxyethyl)-2,6-difluorophenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171585974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).