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

C38H44F3N9O4 — CID 153306502

About (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 153306502) has the molecular formula C38H44F3N9O4 and a molecular weight of 747.82 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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: 153306502
• Molecular Formula: C38H44F3N9O4
• Molecular Weight: 747.82 g/mol
• Exact Mass: 747.35
• IUPAC Name: (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(C)(C)C(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4ccn(CC(F)(F)F)n4)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C38H44F3N9O4/c1-22(51)32-27-14-25(26-17-42-23(2)43-18-26)13-24-9-7-6-8-11-36(3,4)35(54)47(5)20-37-15-28(34(53)44-30-10-12-48(45-30)21-38(39,40)41)50(29(37)16-37)31(52)19-49(46-32)33(24)27/h10,12-14,17-18,28-29H,6-9,11,15-16,19-21H2,1-5H3,(H,44,45,53)/t28-,29+,37-/m0/s1
• InChIKey: XJYHLPMWUXKUEP-UOZVSXRSSA-N
• XLogP: 5.36
• TPSA: 148.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.82
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306502) is (1R,22R,25S)-16-acetyl-3,5,5-trimethyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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)Nc4ccn(CC(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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 XJYHLPMWUXKUEP-UOZVSXRSSA-N. The full InChI is InChI=1S/C38H44F3N9O4/c1-22(51)32-27-14-25(26-17-42-23(2)43-18-26)13-24-9-7-6-8-11-36(3,4)35(54)47(5)20-37-15-28(34(53)44-30-10-12-48(45-30)21-38(39,40)41)50(29(37)16-37)31(52)19-49(46-32)33(24)27/h10,12-14,17-18,28-29H,6-9,11,15-16,19-21H2,1-5H3,(H,44,45,53)/t28-,29+,37-/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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 747.82 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-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 153306502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).