(1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide

C35H34F3N9O4 — CID 153306630

IUPAC(1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)/C=C/CCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C35H34F3N9O4/c1-18-9-10-26(35(36,37)38)43-32(18)44-33(51)25-12-34-13-27(34)47(25)29(50)16-46-31-22(30(45-46)19(2)48)11-24(21-14-39-20(3)40-15-21)42-23(31)7-5-4-6-8-28(49)41-17-34/h5,7,9-11,14-15,25,27H,4,6,8,12-13,16-17H2,1-3H3,(H,41,49)(H,43,44,51)/b7-5+/t25-,27+,34-/m0/s1
InChIKeyLPSXZAQTVOSTAH-IWHYIQQUSA-N
MW701.71 g/mol
LogP4.43
Rot. Bonds4

About (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide

(1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide (PubChem CID 153306630) has the molecular formula C35H34F3N9O4 and a molecular weight of 701.71 g/mol. Its IUPAC name is (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide.

Molecular Properties

Compound Name(1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide
PubChem CID153306630
Molecular FormulaC35H34F3N9O4
Molecular Weight701.71 g/mol
Exact Mass701.27
IUPAC Name(1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)/C=C/CCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C35H34F3N9O4/c1-18-9-10-26(35(36,37)38)43-32(18)44-33(51)25-12-34-13-27(34)47(25)29(50)16-46-31-22(30(45-46)19(2)48)11-24(21-14-39-20(3)40-15-21)42-23(31)7-5-4-6-8-28(49)41-17-34/h5,7,9-11,14-15,25,27H,4,6,8,12-13,16-17H2,1-3H3,(H,41,49)(H,43,44,51)/b7-5+/t25-,27+,34-/m0/s1
InChIKeyLPSXZAQTVOSTAH-IWHYIQQUSA-N
XLogP4.43
TPSA164.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.71
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide?
The IUPAC name of (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide (CID 153306630) is (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide.
What is the SMILES notation for (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide?
The canonical SMILES for (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide is CC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)/C=C/CCCC(=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,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide?
The InChIKey is LPSXZAQTVOSTAH-IWHYIQQUSA-N. The full InChI is InChI=1S/C35H34F3N9O4/c1-18-9-10-26(35(36,37)38)43-32(18)44-33(51)25-12-34-13-27(34)47(25)29(50)16-46-31-22(30(45-46)19(2)48)11-24(21-14-39-20(3)40-15-21)42-23(31)7-5-4-6-8-28(49)41-17-34/h5,7,9-11,14-15,25,27H,4,6,8,12-13,16-17H2,1-3H3,(H,41,49)(H,43,44,51)/b7-5+/t25-,27+,34-/m0/s1.
What are the key properties of (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide?
(1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide has a molecular weight of 701.71 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8E,21R,24S)-15-acetyl-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-8,10(25),11,13,15-pentaene-24-carboxamide is sourced from PubChem (CID 153306630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).