(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C38H40F3N7O4 — CID 166767138

IUPAC(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1cn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H40F3N7O4/c1-21-10-11-30(38(39,40)41)45-35(21)46-36(52)29-14-37-15-31(37)48(29)33(51)19-47-18-28(22(2)49)27-13-25(26-16-42-23(3)43-17-26)12-24(34(27)47)8-6-4-5-7-9-32(50)44-20-37/h10-13,16-18,29,31H,4-9,14-15,19-20H2,1-3H3,(H,44,50)(H,45,46,52)/t29-,31+,37-/m0/s1
InChIKeyBCDXKGIOZQJIQS-ITODGKAWSA-N
MW715.78 g/mol
LogP5.95
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 166767138) has the molecular formula C38H40F3N7O4 and a molecular weight of 715.78 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[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-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID166767138
Molecular FormulaC38H40F3N7O4
Molecular Weight715.78 g/mol
Exact Mass715.31
IUPAC Name(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1cn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H40F3N7O4/c1-21-10-11-30(38(39,40)41)45-35(21)46-36(52)29-14-37-15-31(37)48(29)33(51)19-47-18-28(22(2)49)27-13-25(26-16-42-23(3)43-17-26)12-24(34(27)47)8-6-4-5-7-9-32(50)44-20-37/h10-13,16-18,29,31H,4-9,14-15,19-20H2,1-3H3,(H,44,50)(H,45,46,52)/t29-,31+,37-/m0/s1
InChIKeyBCDXKGIOZQJIQS-ITODGKAWSA-N
XLogP5.95
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.78
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[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-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[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-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 166767138) is (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[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-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[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-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1cn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is BCDXKGIOZQJIQS-ITODGKAWSA-N. The full InChI is InChI=1S/C38H40F3N7O4/c1-21-10-11-30(38(39,40)41)45-35(21)46-36(52)29-14-37-15-31(37)48(29)33(51)19-47-18-28(22(2)49)27-13-25(26-16-42-23(3)43-17-26)12-24(34(27)47)8-6-4-5-7-9-32(50)44-20-37/h10-13,16-18,29,31H,4-9,14-15,19-20H2,1-3H3,(H,44,50)(H,45,46,52)/t29-,31+,37-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 715.78 g/mol, XLogP of 5.95, 4 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-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 166767138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).