(21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide

C37H38F3N7O4 — CID 156566746

IUPAC(21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC1(C)OC[C@@]34C[C@@H](C(=O)Nc5cccc(C(F)(F)F)n5)N(C(=O)C2)C3C14
InChIInChI=1S/C37H38F3N7O4/c1-20(48)30-25-14-23(24-16-41-21(2)42-17-24)13-22-9-6-4-5-7-12-35(3)32-33-36(32,19-51-35)15-26(47(33)29(49)18-46(45-30)31(22)25)34(50)44-28-11-8-10-27(43-28)37(38,39)40/h8,10-11,13-14,16-17,26,32-33H,4-7,9,12,15,18-19H2,1-3H3,(H,43,44,50)/t26-,32?,33?,35?,36+/m0/s1
InChIKeyNUVBWEKGCQEDGU-YCEBWLIZSA-N
MW701.75 g/mol
LogP5.94
Rot. Bonds4

About (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide

(21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide (PubChem CID 156566746) has the molecular formula C37H38F3N7O4 and a molecular weight of 701.75 g/mol. Its IUPAC name is (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide.

Molecular Properties

Compound Name(21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide
PubChem CID156566746
Molecular FormulaC37H38F3N7O4
Molecular Weight701.75 g/mol
Exact Mass701.29
IUPAC Name(21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC1(C)OC[C@@]34C[C@@H](C(=O)Nc5cccc(C(F)(F)F)n5)N(C(=O)C2)C3C14
InChIInChI=1S/C37H38F3N7O4/c1-20(48)30-25-14-23(24-16-41-21(2)42-17-24)13-22-9-6-4-5-7-12-35(3)32-33-36(32,19-51-35)15-26(47(33)29(49)18-46(45-30)31(22)25)34(50)44-28-11-8-10-27(43-28)37(38,39)40/h8,10-11,13-14,16-17,26,32-33H,4-7,9,12,15,18-19H2,1-3H3,(H,43,44,50)/t26-,32?,33?,35?,36+/m0/s1
InChIKeyNUVBWEKGCQEDGU-YCEBWLIZSA-N
XLogP5.94
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide?
The IUPAC name of (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide (CID 156566746) is (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide.
What is the SMILES notation for (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide?
The canonical SMILES for (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC1(C)OC[C@@]34C[C@@H](C(=O)Nc5cccc(C(F)(F)F)n5)N(C(=O)C2)C3C14.
What is the InChIKey of (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide?
The InChIKey is NUVBWEKGCQEDGU-YCEBWLIZSA-N. The full InChI is InChI=1S/C37H38F3N7O4/c1-20(48)30-25-14-23(24-16-41-21(2)42-17-24)13-22-9-6-4-5-7-12-35(3)32-33-36(32,19-51-35)15-26(47(33)29(49)18-46(45-30)31(22)25)34(50)44-28-11-8-10-27(43-28)37(38,39)40/h8,10-11,13-14,16-17,26,32-33H,4-7,9,12,15,18-19H2,1-3H3,(H,43,44,50)/t26-,32?,33?,35?,36+/m0/s1.
What are the key properties of (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide?
(21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide has a molecular weight of 701.75 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (21R,23S,24R)-6-acetyl-18-methyl-9-(2-methylpyrimidin-5-yl)-2-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]-19-oxa-1,4,5-triazahexacyclo[16.5.2.14,7.021,24.021,25.011,26]hexacosa-5,7,9,11(26)-tetraene-23-carboxamide is sourced from PubChem (CID 156566746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).