(1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide

C35H36F3N9O4 — CID 153306564

IUPAC(1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4ccn(CC(F)(F)F)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C35H36F3N9O4/c1-20(48)31-25-12-23(24-15-39-21(2)40-16-24)11-22-7-5-3-4-6-8-29(49)41-18-34-13-26(33(51)42-28-9-10-45(43-28)19-35(36,37)38)47(27(34)14-34)30(50)17-46(44-31)32(22)25/h3,5,9-12,15-16,26-27H,4,6-8,13-14,17-19H2,1-2H3,(H,41,49)(H,42,43,51)/b5-3+/t26-,27+,34-/m0/s1
InChIKeyZVGHLIXSXOTVNW-JVBBNCDDSA-N
MW703.73 g/mol
LogP4.16
Rot. Bonds5

About (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide

(1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide (PubChem CID 153306564) has the molecular formula C35H36F3N9O4 and a molecular weight of 703.73 g/mol. Its IUPAC name is (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide.

Molecular Properties

Compound Name(1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide
PubChem CID153306564
Molecular FormulaC35H36F3N9O4
Molecular Weight703.73 g/mol
Exact Mass703.28
IUPAC Name(1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4ccn(CC(F)(F)F)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C35H36F3N9O4/c1-20(48)31-25-12-23(24-15-39-21(2)40-16-24)11-22-7-5-3-4-6-8-29(49)41-18-34-13-26(33(51)42-28-9-10-45(43-28)19-35(36,37)38)47(27(34)14-34)30(50)17-46(44-31)32(22)25/h3,5,9-12,15-16,26-27H,4,6-8,13-14,17-19H2,1-2H3,(H,41,49)(H,42,43,51)/b5-3+/t26-,27+,34-/m0/s1
InChIKeyZVGHLIXSXOTVNW-JVBBNCDDSA-N
XLogP4.16
TPSA157.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.73
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?
The IUPAC name of (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide (CID 153306564) is (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide.
What is the SMILES notation for (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?
The canonical SMILES for (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4ccn(CC(F)(F)F)n4)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?
The InChIKey is ZVGHLIXSXOTVNW-JVBBNCDDSA-N. The full InChI is InChI=1S/C35H36F3N9O4/c1-20(48)31-25-12-23(24-15-39-21(2)40-16-24)11-22-7-5-3-4-6-8-29(49)41-18-34-13-26(33(51)42-28-9-10-45(43-28)19-35(36,37)38)47(27(34)14-34)30(50)17-46(44-31)32(22)25/h3,5,9-12,15-16,26-27H,4,6-8,13-14,17-19H2,1-2H3,(H,41,49)(H,42,43,51)/b5-3+/t26-,27+,34-/m0/s1.
What are the key properties of (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?
(1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide has a molecular weight of 703.73 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide is sourced from PubChem (CID 153306564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).