N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide

C46H58F3N11O3S — CID 169257924

About N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide

N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide (PubChem CID 169257924) has the molecular formula C46H58F3N11O3S and a molecular weight of 902.10 g/mol. Its IUPAC name is N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide.

Molecular Properties

• Compound Name: N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide
• PubChem CID: 169257924
• Molecular Formula: C46H58F3N11O3S
• Molecular Weight: 902.10 g/mol
• Exact Mass: 901.44
• IUPAC Name: N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide
• SMILES: Cc1nc2c(F)cc(-c3nc(NC4CCN(SC5CCN(CC6CC7CCC(C6)N7C6CN(c7cc(C(=O)N(C)NC=O)c(C=O)cc7F)C6)CC5)CC4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C46H58F3N11O3S/c1-27(2)59-28(3)52-44-39(48)17-30(19-42(44)59)43-40(49)21-50-46(54-43)53-32-7-13-58(14-8-32)64-36-9-11-56(12-10-36)22-29-15-33-5-6-34(16-29)60(33)35-23-57(24-35)41-20-37(31(25-61)18-38(41)47)45(63)55(4)51-26-62/h17-21,25-27,29,32-36H,5-16,22-24H2,1-4H3,(H,51,62)(H,50,53,54)
• InChIKey: XBIIXOSHVXTLSC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.10
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide?

The IUPAC name of N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide (CID 169257924) is N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide.

What is the SMILES notation for N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide?

The canonical SMILES for N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide is Cc1nc2c(F)cc(-c3nc(NC4CCN(SC5CCN(CC6CC7CCC(C6)N7C6CN(c7cc(C(=O)N(C)NC=O)c(C=O)cc7F)C6)CC5)CC4)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide?

The InChIKey is XBIIXOSHVXTLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F3N11O3S/c1-27(2)59-28(3)52-44-39(48)17-30(19-42(44)59)43-40(49)21-50-46(54-43)53-32-7-13-58(14-8-32)64-36-9-11-56(12-10-36)22-29-15-33-5-6-34(16-29)60(33)35-23-57(24-35)41-20-37(31(25-61)18-38(41)47)45(63)55(4)51-26-62/h17-21,25-27,29,32-36H,5-16,22-24H2,1-4H3,(H,51,62)(H,50,53,54).

What are the key properties of N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide?

N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide has a molecular weight of 902.10 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide is sourced from PubChem (CID 169257924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).