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

C34H36F3N9O4 — CID 153306610

IUPAC(1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide
SMILESCc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCOC[C@@]23C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1
InChIInChI=1S/C34H36F3N9O4/c1-18-8-9-25(34(35,36)37)42-31(18)43-32(49)24-12-33-13-26(33)46(24)27(47)16-45-29-21(28(44-45)30(38)48)11-23(20-14-39-19(2)40-15-20)41-22(29)7-5-3-4-6-10-50-17-33/h8-9,11,14-15,24,26H,3-7,10,12-13,16-17H2,1-2H3,(H2,38,48)(H,42,43,49)/t24-,26+,33-/m0/s1
InChIKeyIRSPQMOEOXNKEN-SVGJTRDOSA-N
MW691.72 g/mol
LogP4.15
Rot. Bonds4

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

(1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide (PubChem CID 153306610) has the molecular formula C34H36F3N9O4 and a molecular weight of 691.72 g/mol. Its IUPAC name is (1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide.

Molecular Properties

Compound Name(1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide
PubChem CID153306610
Molecular FormulaC34H36F3N9O4
Molecular Weight691.72 g/mol
Exact Mass691.28
IUPAC Name(1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide
SMILESCc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCOC[C@@]23C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1
InChIInChI=1S/C34H36F3N9O4/c1-18-8-9-25(34(35,36)37)42-31(18)43-32(49)24-12-33-13-26(33)46(24)27(47)16-45-29-21(28(44-45)30(38)48)11-23(20-14-39-19(2)40-15-20)41-22(29)7-5-3-4-6-10-50-17-33/h8-9,11,14-15,24,26H,3-7,10,12-13,16-17H2,1-2H3,(H2,38,48)(H,42,43,49)/t24-,26+,33-/m0/s1
InChIKeyIRSPQMOEOXNKEN-SVGJTRDOSA-N
XLogP4.15
TPSA171.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.72
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide?
The IUPAC name of (1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide (CID 153306610) is (1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide.
What is the SMILES notation for (1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide?
The canonical SMILES for (1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide is Cc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCOC[C@@]23C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1.
What is the InChIKey of (1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide?
The InChIKey is IRSPQMOEOXNKEN-SVGJTRDOSA-N. The full InChI is InChI=1S/C34H36F3N9O4/c1-18-8-9-25(34(35,36)37)42-31(18)43-32(49)24-12-33-13-26(33)46(24)27(47)16-45-29-21(28(44-45)30(38)48)11-23(20-14-39-19(2)40-15-20)41-22(29)7-5-3-4-6-10-50-17-33/h8-9,11,14-15,24,26H,3-7,10,12-13,16-17H2,1-2H3,(H2,38,48)(H,42,43,49)/t24-,26+,33-/m0/s1.
What are the key properties of (1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide?
(1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide has a molecular weight of 691.72 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,21R,24S)-12-(2-methylpyrimidin-5-yl)-24-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-19-oxo-3-oxa-11,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-15,24-dicarboxamide is sourced from PubChem (CID 153306610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).