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

C36H38F3N9O4 — CID 147442270

IUPAC(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCC(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H38F3N9O4/c1-19-10-11-27(36(37,38)39)43-33(19)44-34(52)26-13-35-14-28(35)48(26)30(51)17-47-32-23(31(45-47)20(2)49)12-25(22-15-40-21(3)41-16-22)42-24(32)8-6-5-7-9-29(50)46(4)18-35/h10-12,15-16,26,28H,5-9,13-14,17-18H2,1-4H3,(H,43,44,52)/t26-,28+,35-/m0/s1
InChIKeyDWLMSXRZQHKMDY-SQCCVTMQSA-N
MW717.75 g/mol
LogP4.69
Rot. Bonds4

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

(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide (PubChem CID 147442270) has the molecular formula C36H38F3N9O4 and a molecular weight of 717.75 g/mol. Its IUPAC name is (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide.

Molecular Properties

Compound Name(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
PubChem CID147442270
Molecular FormulaC36H38F3N9O4
Molecular Weight717.75 g/mol
Exact Mass717.30
IUPAC Name(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCC(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H38F3N9O4/c1-19-10-11-27(36(37,38)39)43-33(19)44-34(52)26-13-35-14-28(35)48(26)30(51)17-47-32-23(31(45-47)20(2)49)12-25(22-15-40-21(3)41-16-22)42-24(32)8-6-5-7-9-29(50)46(4)18-35/h10-12,15-16,26,28H,5-9,13-14,17-18H2,1-4H3,(H,43,44,52)/t26-,28+,35-/m0/s1
InChIKeyDWLMSXRZQHKMDY-SQCCVTMQSA-N
XLogP4.69
TPSA156.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.75
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[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 (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The IUPAC name of (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide (CID 147442270) is (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide.
What is the SMILES notation for (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The canonical SMILES for (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide is CC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCC(=O)N(C)C[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,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The InChIKey is DWLMSXRZQHKMDY-SQCCVTMQSA-N. The full InChI is InChI=1S/C36H38F3N9O4/c1-19-10-11-27(36(37,38)39)43-33(19)44-34(52)26-13-35-14-28(35)48(26)30(51)17-47-32-23(31(45-47)20(2)49)12-25(22-15-40-21(3)41-16-22)42-24(32)8-6-5-7-9-29(50)46(4)18-35/h10-12,15-16,26,28H,5-9,13-14,17-18H2,1-4H3,(H,43,44,52)/t26-,28+,35-/m0/s1.
What are the key properties of (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide has a molecular weight of 717.75 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,11,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide is sourced from PubChem (CID 147442270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).