N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide

C41H46F5N5O5 — CID 167551894

About N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide

N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide (PubChem CID 167551894) has the molecular formula C41H46F5N5O5 and a molecular weight of 783.84 g/mol. Its IUPAC name is N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide
• PubChem CID: 167551894
• Molecular Formula: C41H46F5N5O5
• Molecular Weight: 783.84 g/mol
• Exact Mass: 783.34
• IUPAC Name: N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide
• SMILES: CC(=O)c1cn2c3c(cc(NC(=O)C4CCCCC4(F)F)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C41H46F5N5O5/c1-23-12-13-33(41(44,45)46)49-30(23)17-32(53)31-18-39-19-34(39)51(31)36(55)21-50-20-28(24(2)52)27-16-26(48-38(56)29-10-7-8-14-40(29,42)43)15-25(37(27)50)9-5-3-4-6-11-35(54)47-22-39/h12-13,15-16,20,29,31,34H,3-11,14,17-19,21-22H2,1-2H3,(H,47,54)(H,48,56)/t29?,31-,34+,39-/m0/s1
• InChIKey: MXUNNGXFLGUOBT-RQQPRZMQSA-N
• XLogP: 7.12
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.84
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide (CID 167551894) is N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide is CC(=O)c1cn2c3c(cc(NC(=O)C4CCCCC4(F)F)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?

The InChIKey is MXUNNGXFLGUOBT-RQQPRZMQSA-N. The full InChI is InChI=1S/C41H46F5N5O5/c1-23-12-13-33(41(44,45)46)49-30(23)17-32(53)31-18-39-19-34(39)51(31)36(55)21-50-20-28(24(2)52)27-16-26(48-38(56)29-10-7-8-14-40(29,42)43)15-25(37(27)50)9-5-3-4-6-11-35(54)47-22-39/h12-13,15-16,20,29,31,34H,3-11,14,17-19,21-22H2,1-2H3,(H,47,54)(H,48,56)/t29?,31-,34+,39-/m0/s1.

What are the key properties of N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide?

N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide has a molecular weight of 783.84 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 167551894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).