(1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C39H43F3N8O4 — CID 153306527

IUPAC(1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(C)(C)C(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4cccc(C(F)(F)F)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H43F3N8O4/c1-22(51)33-27-15-25(26-18-43-23(2)44-19-26)14-24-10-7-6-8-13-37(3,4)36(54)48(5)21-38-16-28(35(53)46-31-12-9-11-29(45-31)39(40,41)42)50(30(38)17-38)32(52)20-49(47-33)34(24)27/h9,11-12,14-15,18-19,28,30H,6-8,10,13,16-17,20-21H2,1-5H3,(H,45,46,53)/t28-,30+,38-/m0/s1
InChIKeyOAZMFCXBTJRBKD-MFWXWUNVSA-N
MW744.82 g/mol
LogP6.02
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 153306527) has the molecular formula C39H43F3N8O4 and a molecular weight of 744.82 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID153306527
Molecular FormulaC39H43F3N8O4
Molecular Weight744.82 g/mol
Exact Mass744.34
IUPAC Name(1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(C)(C)C(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4cccc(C(F)(F)F)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H43F3N8O4/c1-22(51)33-27-15-25(26-18-43-23(2)44-19-26)14-24-10-7-6-8-13-37(3,4)36(54)48(5)21-38-16-28(35(53)46-31-12-9-11-29(45-31)39(40,41)42)50(30(38)17-38)32(52)20-49(47-33)34(24)27/h9,11-12,14-15,18-19,28,30H,6-8,10,13,16-17,20-21H2,1-5H3,(H,45,46,53)/t28-,30+,38-/m0/s1
InChIKeyOAZMFCXBTJRBKD-MFWXWUNVSA-N
XLogP6.02
TPSA143.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306527) is (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(C)(C)C(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4cccc(C(F)(F)F)n4)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is OAZMFCXBTJRBKD-MFWXWUNVSA-N. The full InChI is InChI=1S/C39H43F3N8O4/c1-22(51)33-27-15-25(26-18-43-23(2)44-19-26)14-24-10-7-6-8-13-37(3,4)36(54)48(5)21-38-16-28(35(53)46-31-12-9-11-29(45-31)39(40,41)42)50(30(38)17-38)32(52)20-49(47-33)34(24)27/h9,11-12,14-15,18-19,28,30H,6-8,10,13,16-17,20-21H2,1-5H3,(H,45,46,53)/t28-,30+,38-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 744.82 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 153306527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).