(5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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

C40H40F3N9O4 — CID 156566809

IUPAC(5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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(-c4cnc5cc(C)nn5c4)cc13)CCCCCCC(=O)NC[C@@]13C4C(C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C2)[C@@H]1[C@]43C
InChIInChI=1S/C40H40F3N9O4/c1-20-11-12-27(40(41,42)43)46-35(20)47-36(56)33-34-38(4)37-39(34,38)19-45-29(54)10-8-6-5-7-9-23-14-24(25-16-44-28-13-21(2)48-50(28)17-25)15-26-31(22(3)53)49-51(32(23)26)18-30(55)52(33)37/h11-17,33-34,37H,5-10,18-19H2,1-4H3,(H,45,54)(H,46,47,56)/t33?,34?,37-,38+,39-/m1/s1
InChIKeyBXNGNQGTVCIWKG-FULFHCGKSA-N
MW767.81 g/mol
LogP5.46
Rot. Bonds4

About (5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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 156566809) has the molecular formula C40H40F3N9O4 and a molecular weight of 767.81 g/mol. Its IUPAC name is (5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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 CID156566809
Molecular FormulaC40H40F3N9O4
Molecular Weight767.81 g/mol
Exact Mass767.32
IUPAC Name(5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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(-c4cnc5cc(C)nn5c4)cc13)CCCCCCC(=O)NC[C@@]13C4C(C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C2)[C@@H]1[C@]43C
InChIInChI=1S/C40H40F3N9O4/c1-20-11-12-27(40(41,42)43)46-35(20)47-36(56)33-34-38(4)37-39(34,38)19-45-29(54)10-8-6-5-7-9-23-14-24(25-16-44-28-13-21(2)48-50(28)17-25)15-26-31(22(3)53)49-51(32(23)26)18-30(55)52(33)37/h11-17,33-34,37H,5-10,18-19H2,1-4H3,(H,45,54)(H,46,47,56)/t33?,34?,37-,38+,39-/m1/s1
InChIKeyBXNGNQGTVCIWKG-FULFHCGKSA-N
XLogP5.46
TPSA156.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.81
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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 156566809) is (5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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(-c4cnc5cc(C)nn5c4)cc13)CCCCCCC(=O)NC[C@@]13C4C(C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C2)[C@@H]1[C@]43C.
What is the InChIKey of (5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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 BXNGNQGTVCIWKG-FULFHCGKSA-N. The full InChI is InChI=1S/C40H40F3N9O4/c1-20-11-12-27(40(41,42)43)46-35(20)47-36(56)33-34-38(4)37-39(34,38)19-45-29(54)10-8-6-5-7-9-23-14-24(25-16-44-28-13-21(2)48-50(28)17-25)15-26-31(22(3)53)49-51(32(23)26)18-30(55)52(33)37/h11-17,33-34,37H,5-10,18-19H2,1-4H3,(H,45,54)(H,46,47,56)/t33?,34?,37-,38+,39-/m1/s1.
What are the key properties of (5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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 767.81 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S)-24-acetyl-7-methyl-21-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,12-dioxo-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 156566809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).