(5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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

C36H40F3N9O4 — CID 156566800

IUPAC(5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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)CCCCCCC(=O)NC[C@@]13C4C(C(=O)Nc5ccn(CC(F)(F)F)n5)N(C(O)C2)[C@@H]1[C@]43C
InChIInChI=1S/C36H40F3N9O4/c1-19(49)28-24-13-22(23-14-40-20(2)41-15-23)12-21-8-6-4-5-7-9-26(50)42-17-35-31-30(32(52)43-25-10-11-46(44-25)18-36(37,38)39)48(33(35)34(31,35)3)27(51)16-47(45-28)29(21)24/h10-15,27,30-31,33,51H,4-9,16-18H2,1-3H3,(H,42,50)(H,43,44,52)/t27?,30?,31?,33-,34+,35-/m1/s1
InChIKeyVNEMEOONGOMCEQ-PVUBPAJLSA-N
MW719.77 g/mol
LogP4.03
Rot. Bonds5

About (5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 156566800) has the molecular formula C36H40F3N9O4 and a molecular weight of 719.77 g/mol. Its IUPAC name is (5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 CID156566800
Molecular FormulaC36H40F3N9O4
Molecular Weight719.77 g/mol
Exact Mass719.32
IUPAC Name(5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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)CCCCCCC(=O)NC[C@@]13C4C(C(=O)Nc5ccn(CC(F)(F)F)n5)N(C(O)C2)[C@@H]1[C@]43C
InChIInChI=1S/C36H40F3N9O4/c1-19(49)28-24-13-22(23-14-40-20(2)41-15-23)12-21-8-6-4-5-7-9-26(50)42-17-35-31-30(32(52)43-25-10-11-46(44-25)18-36(37,38)39)48(33(35)34(31,35)3)27(51)16-47(45-28)29(21)24/h10-15,27,30-31,33,51H,4-9,16-18H2,1-3H3,(H,42,50)(H,43,44,52)/t27?,30?,31?,33-,34+,35-/m1/s1
InChIKeyVNEMEOONGOMCEQ-PVUBPAJLSA-N
XLogP4.03
TPSA160.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.77
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 156566800) is (5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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)CCCCCCC(=O)NC[C@@]13C4C(C(=O)Nc5ccn(CC(F)(F)F)n5)N(C(O)C2)[C@@H]1[C@]43C.
What is the InChIKey of (5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 VNEMEOONGOMCEQ-PVUBPAJLSA-N. The full InChI is InChI=1S/C36H40F3N9O4/c1-19(49)28-24-13-22(23-14-40-20(2)41-15-23)12-21-8-6-4-5-7-9-26(50)42-17-35-31-30(32(52)43-25-10-11-46(44-25)18-36(37,38)39)48(33(35)34(31,35)3)27(51)16-47(45-28)29(21)24/h10-15,27,30-31,33,51H,4-9,16-18H2,1-3H3,(H,42,50)(H,43,44,52)/t27?,30?,31?,33-,34+,35-/m1/s1.
What are the key properties of (5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 719.77 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S)-24-acetyl-3-hydroxy-7-methyl-21-(2-methylpyrimidin-5-yl)-12-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 156566800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).