(5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide

C35H36F4N8O4 — CID 156566837

IUPAC(5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C35H36F4N8O4/c1-19-9-10-27(35(37,38)39)43-32(19)44-33(51)26-13-34(36)17-42-28(49)8-6-4-5-7-22-11-23(24-14-40-21(3)41-15-24)12-25-30(20(2)48)45-47(31(22)25)16-29(50)46(26)18-34/h9-12,14-15,26H,4-8,13,16-18H2,1-3H3,(H,42,49)(H,43,44,51)/t26-,34+/m0/s1
InChIKeyIGKCYVWEVMKYLD-UVMFRMCBSA-N
MW708.72 g/mol
LogP4.91
Rot. Bonds4

About (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide

(5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide (PubChem CID 156566837) has the molecular formula C35H36F4N8O4 and a molecular weight of 708.72 g/mol. Its IUPAC name is (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide.

Molecular Properties

Compound Name(5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide
PubChem CID156566837
Molecular FormulaC35H36F4N8O4
Molecular Weight708.72 g/mol
Exact Mass708.28
IUPAC Name(5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C35H36F4N8O4/c1-19-9-10-27(35(37,38)39)43-32(19)44-33(51)26-13-34(36)17-42-28(49)8-6-4-5-7-22-11-23(24-14-40-21(3)41-15-24)12-25-30(20(2)48)45-47(31(22)25)16-29(50)46(26)18-34/h9-12,14-15,26H,4-8,13,16-18H2,1-3H3,(H,42,49)(H,43,44,51)/t26-,34+/m0/s1
InChIKeyIGKCYVWEVMKYLD-UVMFRMCBSA-N
XLogP4.91
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.72
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide?
The IUPAC name of (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide (CID 156566837) is (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide.
What is the SMILES notation for (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide?
The canonical SMILES for (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.
What is the InChIKey of (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide?
The InChIKey is IGKCYVWEVMKYLD-UVMFRMCBSA-N. The full InChI is InChI=1S/C35H36F4N8O4/c1-19-9-10-27(35(37,38)39)43-32(19)44-33(51)26-13-34(36)17-42-28(49)8-6-4-5-7-22-11-23(24-14-40-21(3)41-15-24)12-25-30(20(2)48)45-47(31(22)25)16-29(50)46(26)18-34/h9-12,14-15,26H,4-8,13,16-18H2,1-3H3,(H,42,49)(H,43,44,51)/t26-,34+/m0/s1.
What are the key properties of (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide?
(5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide has a molecular weight of 708.72 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-21-acetyl-7-fluoro-18-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,22-tetrazatetracyclo[14.6.1.14,7.020,23]tetracosa-16(23),17,19,21-tetraene-5-carboxamide is sourced from PubChem (CID 156566837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).