(1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C42H39ClF3N7O4 — CID 153306789

IUPAC(1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cccc(-c5cc(F)c(F)cc5Cl)c4F)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C42H39ClF3N7O4/c1-22(54)39-29-13-25(26-18-47-23(2)48-19-26)12-24-8-5-3-4-6-11-36(55)49-21-42-16-34(53(35(42)17-42)37(56)20-52(51-39)40(24)29)41(57)50-33-10-7-9-27(38(33)46)28-14-31(44)32(45)15-30(28)43/h7,9-10,12-15,18-19,34-35H,3-6,8,11,16-17,20-21H2,1-2H3,(H,49,55)(H,50,57)/t34-,35+,42-/m0/s1
InChIKeyBYYKBVZQKOXYRT-GJMXWISPSA-N
MW798.27 g/mol
LogP7.36
Rot. Bonds5

About (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 153306789) has the molecular formula C42H39ClF3N7O4 and a molecular weight of 798.27 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID153306789
Molecular FormulaC42H39ClF3N7O4
Molecular Weight798.27 g/mol
Exact Mass797.27
IUPAC Name(1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cccc(-c5cc(F)c(F)cc5Cl)c4F)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C42H39ClF3N7O4/c1-22(54)39-29-13-25(26-18-47-23(2)48-19-26)12-24-8-5-3-4-6-11-36(55)49-21-42-16-34(53(35(42)17-42)37(56)20-52(51-39)40(24)29)41(57)50-33-10-7-9-27(38(33)46)28-14-31(44)32(45)15-30(28)43/h7,9-10,12-15,18-19,34-35H,3-6,8,11,16-17,20-21H2,1-2H3,(H,49,55)(H,50,57)/t34-,35+,42-/m0/s1
InChIKeyBYYKBVZQKOXYRT-GJMXWISPSA-N
XLogP7.36
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.27
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306789) is (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cccc(-c5cc(F)c(F)cc5Cl)c4F)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is BYYKBVZQKOXYRT-GJMXWISPSA-N. The full InChI is InChI=1S/C42H39ClF3N7O4/c1-22(54)39-29-13-25(26-18-47-23(2)48-19-26)12-24-8-5-3-4-6-11-36(55)49-21-42-16-34(53(35(42)17-42)37(56)20-52(51-39)40(24)29)41(57)50-33-10-7-9-27(38(33)46)28-14-31(44)32(45)15-30(28)43/h7,9-10,12-15,18-19,34-35H,3-6,8,11,16-17,20-21H2,1-2H3,(H,49,55)(H,50,57)/t34-,35+,42-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 798.27 g/mol, XLogP of 7.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 153306789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).