(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-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

C37H39F3N8O4 — CID 153306584

IUPAC(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-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(-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/C37H39F3N8O4/c1-20-10-11-28(37(38,39)40)43-34(20)44-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-5-7-9-30(50)46(4)19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(45-47)21(2)49/h10-13,16-17,27,29H,5-9,14-15,18-19H2,1-4H3,(H,43,44,52)/t27-,29+,36-/m0/s1
InChIKeyKFEKXTATECMWOJ-ZULCAZRWSA-N
MW716.77 g/mol
LogP5.30
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-3,16,17,20-tetrazapentacyclo[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-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide (PubChem CID 153306584) has the molecular formula C37H39F3N8O4 and a molecular weight of 716.77 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-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide.

Molecular Properties

Compound Name(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-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 CID153306584
Molecular FormulaC37H39F3N8O4
Molecular Weight716.77 g/mol
Exact Mass716.30
IUPAC Name(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-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/C37H39F3N8O4/c1-20-10-11-28(37(38,39)40)43-34(20)44-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-5-7-9-30(50)46(4)19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(45-47)21(2)49/h10-13,16-17,27,29H,5-9,14-15,18-19H2,1-4H3,(H,43,44,52)/t27-,29+,36-/m0/s1
InChIKeyKFEKXTATECMWOJ-ZULCAZRWSA-N
XLogP5.30
TPSA143.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-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 (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-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 (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-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 153306584) is (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-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 (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-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 (1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-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(-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-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The InChIKey is KFEKXTATECMWOJ-ZULCAZRWSA-N. The full InChI is InChI=1S/C37H39F3N8O4/c1-20-10-11-28(37(38,39)40)43-34(20)44-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-5-7-9-30(50)46(4)19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(45-47)21(2)49/h10-13,16-17,27,29H,5-9,14-15,18-19H2,1-4H3,(H,43,44,52)/t27-,29+,36-/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-3,16,17,20-tetrazapentacyclo[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-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide has a molecular weight of 716.77 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide is sourced from PubChem (CID 153306584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).