(5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide

C37H37F3N8O5 — CID 156566700

IUPAC(5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCC(C)C(O)CCC(=O)NC[C@@]13C4C(C(=O)Nc5cccc(C(F)(F)F)n5)N(C(=O)C2)[C@@H]1C43
InChIInChI=1S/C37H37F3N8O5/c1-17-7-8-20-11-21(22-13-41-19(3)42-14-22)12-23-31(18(2)49)46-47(32(20)23)15-28(52)48-33(35(53)45-26-6-4-5-25(44-26)37(38,39)40)29-30-34(48)36(29,30)16-43-27(51)10-9-24(17)50/h4-6,11-14,17,24,29-30,33-34,50H,7-10,15-16H2,1-3H3,(H,43,51)(H,44,45,53)/t17?,24?,29?,30?,33?,34-,36+/m1/s1
InChIKeyMOCQTEJBQHXSFT-UTQRNXPOSA-N
MW730.75 g/mol
LogP3.72
Rot. Bonds4

About (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide

(5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide (PubChem CID 156566700) has the molecular formula C37H37F3N8O5 and a molecular weight of 730.75 g/mol. Its IUPAC name is (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide.

Molecular Properties

Compound Name(5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide
PubChem CID156566700
Molecular FormulaC37H37F3N8O5
Molecular Weight730.75 g/mol
Exact Mass730.28
IUPAC Name(5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCC(C)C(O)CCC(=O)NC[C@@]13C4C(C(=O)Nc5cccc(C(F)(F)F)n5)N(C(=O)C2)[C@@H]1C43
InChIInChI=1S/C37H37F3N8O5/c1-17-7-8-20-11-21(22-13-41-19(3)42-14-22)12-23-31(18(2)49)46-47(32(20)23)15-28(52)48-33(35(53)45-26-6-4-5-25(44-26)37(38,39)40)29-30-34(48)36(29,30)16-43-27(51)10-9-24(17)50/h4-6,11-14,17,24,29-30,33-34,50H,7-10,15-16H2,1-3H3,(H,43,51)(H,44,45,53)/t17?,24?,29?,30?,33?,34-,36+/m1/s1
InChIKeyMOCQTEJBQHXSFT-UTQRNXPOSA-N
XLogP3.72
TPSA172.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.75
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide?
The IUPAC name of (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide (CID 156566700) is (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide.
What is the SMILES notation for (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide?
The canonical SMILES for (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCC(C)C(O)CCC(=O)NC[C@@]13C4C(C(=O)Nc5cccc(C(F)(F)F)n5)N(C(=O)C2)[C@@H]1C43.
What is the InChIKey of (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide?
The InChIKey is MOCQTEJBQHXSFT-UTQRNXPOSA-N. The full InChI is InChI=1S/C37H37F3N8O5/c1-17-7-8-20-11-21(22-13-41-19(3)42-14-22)12-23-31(18(2)49)46-47(32(20)23)15-28(52)48-33(35(53)45-26-6-4-5-25(44-26)37(38,39)40)29-30-34(48)36(29,30)16-43-27(51)10-9-24(17)50/h4-6,11-14,17,24,29-30,33-34,50H,7-10,15-16H2,1-3H3,(H,43,51)(H,44,45,53)/t17?,24?,29?,30?,33?,34-,36+/m1/s1.
What are the key properties of (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide?
(5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide has a molecular weight of 730.75 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R)-24-acetyl-15-hydroxy-16-methyl-21-(2-methylpyrimidin-5-yl)-3,12-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-1,4,11,25-tetrazahexacyclo[17.6.1.04,8.06,9.07,9.023,26]hexacosa-19(26),20,22,24-tetraene-5-carboxamide is sourced from PubChem (CID 156566700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).