N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide

C43H46F3N11O4S — CID 166900267

About N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide

N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 166900267) has the molecular formula C43H46F3N11O4S and a molecular weight of 869.97 g/mol. Its IUPAC name is N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide
• PubChem CID: 166900267
• Molecular Formula: C43H46F3N11O4S
• Molecular Weight: 869.97 g/mol
• Exact Mass: 869.34
• IUPAC Name: N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide
• SMILES: CCN(C)SNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)NC6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F
• InChI: InChI=1S/C43H46F3N11O4S/c1-3-54(2)62-53-33-7-6-31(44)38(39(33)46)40(59)30-24-49-41-29(30)20-26(23-48-41)25-4-10-36(47-22-25)56-16-18-57(19-17-56)43(61)51-27-12-14-55(15-13-27)35-9-5-28(21-32(35)45)50-34-8-11-37(58)52-42(34)60/h4-7,9-10,20-24,27,34,50,53H,3,8,11-19H2,1-2H3,(H,48,49)(H,51,61)(H,52,58,60)
• InChIKey: JLRQUONCGISGKP-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide (CID 166900267) is N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide is CCN(C)SNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)NC6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)cc23)c1F.

What is the InChIKey of N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide?

The InChIKey is JLRQUONCGISGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N11O4S/c1-3-54(2)62-53-33-7-6-31(44)38(39(33)46)40(59)30-24-49-41-29(30)20-26(23-48-41)25-4-10-36(47-22-25)56-16-18-57(19-17-56)43(61)51-27-12-14-55(15-13-27)35-9-5-28(21-32(35)45)50-34-8-11-37(58)52-42(34)60/h4-7,9-10,20-24,27,34,50,53H,3,8,11-19H2,1-2H3,(H,48,49)(H,51,61)(H,52,58,60).

What are the key properties of N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide?

N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 869.97 g/mol, XLogP of 5.92, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-[5-[3-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 166900267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).