3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

C129H172F2N20O12 — CID 158129556

About 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 158129556) has the molecular formula C129H172F2N20O12 and a molecular weight of 2232.92 g/mol. Its IUPAC name is 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• PubChem CID: 158129556
• Molecular Formula: C129H172F2N20O12
• Molecular Weight: 2232.92 g/mol
• Exact Mass: 2231.34
• IUPAC Name: 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• SMILES: Cc1cc(F)cc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)c1.Cc1cc(F)cc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)c1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1C.Cc1cccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)c1
• InChI: InChI=1S/C33H45N5O3.2C32H42FN5O3.C32H43N5O3/c1-22(2)35-32(39)25-10-12-28(13-11-25)38-29-20-31(41-17-16-37-14-6-5-7-15-37)34-21-27(29)19-30(38)36-33(40)26-9-8-23(3)24(4)18-26;2*1-21(2)35-31(39)23-7-9-27(10-8-23)38-28-19-30(41-14-13-37-11-5-4-6-12-37)34-20-25(28)18-29(38)36-32(40)24-15-22(3)16-26(33)17-24;1-22(2)34-31(38)24-10-12-27(13-11-24)37-28-20-30(40-17-16-36-14-5-4-6-15-36)33-21-26(28)19-29(37)35-32(39)25-9-7-8-23(3)18-25/h8-9,18,20-22,25,28H,5-7,10-17,19H2,1-4H3,(H,35,39);2*15-17,19-21,23,27H,4-14,18H2,1-3H3,(H,35,39);7-9,18,20-22,24,27H,4-6,10-17,19H2,1-3H3,(H,34,38)/b36-30+;2*36-29+;35-29+
• InChIKey: FSPHXMBSNJBOKB-KIRCFIGOSA-N
• XLogP: 20.34
• TPSA: 348.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2232.92
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The IUPAC name of 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 158129556) is 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

What is the SMILES notation for 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The canonical SMILES for 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is Cc1cc(F)cc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)c1.Cc1cc(F)cc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)c1.Cc1ccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1C.Cc1cccc(C(=O)/N=C2\Cc3cnc(OCCN4CCCCC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)c1.

What is the InChIKey of 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The InChIKey is FSPHXMBSNJBOKB-KIRCFIGOSA-N. The full InChI is InChI=1S/C33H45N5O3.2C32H42FN5O3.C32H43N5O3/c1-22(2)35-32(39)25-10-12-28(13-11-25)38-29-20-31(41-17-16-37-14-6-5-7-15-37)34-21-27(29)19-30(38)36-33(40)26-9-8-23(3)24(4)18-26;2*1-21(2)35-31(39)23-7-9-27(10-8-23)38-28-19-30(41-14-13-37-11-5-4-6-12-37)34-20-25(28)18-29(38)36-32(40)24-15-22(3)16-26(33)17-24;1-22(2)34-31(38)24-10-12-27(13-11-24)37-28-20-30(40-17-16-36-14-5-4-6-15-36)33-21-26(28)19-29(37)35-32(39)25-9-7-8-23(3)18-25/h8-9,18,20-22,25,28H,5-7,10-17,19H2,1-4H3,(H,35,39);2*15-17,19-21,23,27H,4-14,18H2,1-3H3,(H,35,39);7-9,18,20-22,24,27H,4-6,10-17,19H2,1-3H3,(H,34,38)/b36-30+;2*36-29+;35-29+.

What are the key properties of 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 2232.92 g/mol, XLogP of 20.34, 32 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide);3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 158129556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).