(1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide

C37H39F3N8O5 — CID 170424145

IUPAC(1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
SMILESCC(=O)c1nn2c3c(cc(Oc4ncc(C)cn4)cc13)CCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1[C@@H]3C
InChIInChI=1S/C37H39F3N8O5/c1-19-15-41-35(42-16-19)53-24-12-23-8-6-5-7-9-28(50)43-18-36-14-26(34(52)45-33-20(2)10-11-27(44-33)37(38,39)40)48(32(36)21(36)3)29(51)17-47-31(23)25(13-24)30(46-47)22(4)49/h10-13,15-16,21,26,32H,5-9,14,17-18H2,1-4H3,(H,43,50)(H,44,45,52)/t21-,26-,32+,36+/m0/s1
InChIKeyODJZLQZDAZRBOP-LZFLWTMMSA-N
MW732.76 g/mol
LogP5.33
Rot. Bonds5

About (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide

(1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide (PubChem CID 170424145) has the molecular formula C37H39F3N8O5 and a molecular weight of 732.76 g/mol. Its IUPAC name is (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide.

Molecular Properties

Compound Name(1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
PubChem CID170424145
Molecular FormulaC37H39F3N8O5
Molecular Weight732.76 g/mol
Exact Mass732.30
IUPAC Name(1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
SMILESCC(=O)c1nn2c3c(cc(Oc4ncc(C)cn4)cc13)CCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1[C@@H]3C
InChIInChI=1S/C37H39F3N8O5/c1-19-15-41-35(42-16-19)53-24-12-23-8-6-5-7-9-28(50)43-18-36-14-26(34(52)45-33-20(2)10-11-27(44-33)37(38,39)40)48(32(36)21(36)3)29(51)17-47-31(23)25(13-24)30(46-47)22(4)49/h10-13,15-16,21,26,32H,5-9,14,17-18H2,1-4H3,(H,43,50)(H,44,45,52)/t21-,26-,32+,36+/m0/s1
InChIKeyODJZLQZDAZRBOP-LZFLWTMMSA-N
XLogP5.33
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.76
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The IUPAC name of (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide (CID 170424145) is (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide.
What is the SMILES notation for (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The canonical SMILES for (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide is CC(=O)c1nn2c3c(cc(Oc4ncc(C)cn4)cc13)CCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1[C@@H]3C.
What is the InChIKey of (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The InChIKey is ODJZLQZDAZRBOP-LZFLWTMMSA-N. The full InChI is InChI=1S/C37H39F3N8O5/c1-19-15-41-35(42-16-19)53-24-12-23-8-6-5-7-9-28(50)43-18-36-14-26(34(52)45-33-20(2)10-11-27(44-33)37(38,39)40)48(32(36)21(36)3)29(51)17-47-31(23)25(13-24)30(46-47)22(4)49/h10-13,15-16,21,26,32H,5-9,14,17-18H2,1-4H3,(H,43,50)(H,44,45,52)/t21-,26-,32+,36+/m0/s1.
What are the key properties of (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
(1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide has a molecular weight of 732.76 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,21R,22R,24S)-15-acetyl-22-methyl-12-(5-methylpyrimidin-2-yl)oxy-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide is sourced from PubChem (CID 170424145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).