N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C50H60F3N9O5S — CID 139553601

About N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 139553601) has the molecular formula C50H60F3N9O5S and a molecular weight of 956.15 g/mol. Its IUPAC name is N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 139553601
• Molecular Formula: C50H60F3N9O5S
• Molecular Weight: 956.15 g/mol
• Exact Mass: 955.44
• IUPAC Name: N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN(C)CC(=O)N1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2N)CC1
• InChI: InChI=1S/C50H60F3N9O5S/c1-49(2)17-13-36(42(28-49)34-5-7-37(8-6-34)50(51,52)53)31-60-21-23-61(24-22-60)38-9-11-41(45(26-38)67-39-25-35-14-18-55-47(35)57-30-39)48(64)58-68(65,66)40-10-12-44(43(54)27-40)56-29-33-15-19-62(20-16-33)46(63)32-59(3)4/h5-12,14,18,25-27,30,33,56H,13,15-17,19-24,28-29,31-32,54H2,1-4H3,(H,55,57)(H,58,64)
• InChIKey: QATSQADWWVCUCT-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 169.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.15
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 139553601) is N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN(C)CC(=O)N1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2N)CC1.

What is the InChIKey of N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is QATSQADWWVCUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60F3N9O5S/c1-49(2)17-13-36(42(28-49)34-5-7-37(8-6-34)50(51,52)53)31-60-21-23-61(24-22-60)38-9-11-41(45(26-38)67-39-25-35-14-18-55-47(35)57-30-39)48(64)58-68(65,66)40-10-12-44(43(54)27-40)56-29-33-15-19-62(20-16-33)46(63)32-59(3)4/h5-12,14,18,25-27,30,33,56H,13,15-17,19-24,28-29,31-32,54H2,1-4H3,(H,55,57)(H,58,64).

What are the key properties of N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 956.15 g/mol, XLogP of 8.07, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methylamino]phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 139553601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).