(1R,22R,25S)-16-acetyl-5,5-dimethyl-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

C37H42F3N9O4 — CID 152829624

About (1R,22R,25S)-16-acetyl-5,5-dimethyl-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-5,5-dimethyl-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 152829624) has the molecular formula C37H42F3N9O4 and a molecular weight of 733.80 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-5,5-dimethyl-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-5,5-dimethyl-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: 152829624
• Molecular Formula: C37H42F3N9O4
• Molecular Weight: 733.80 g/mol
• Exact Mass: 733.33
• IUPAC Name: (1R,22R,25S)-16-acetyl-5,5-dimethyl-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)NC[C@@]13C[C@@H](C(=O)Nc4ccn(CC(F)(F)F)n4)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C37H42F3N9O4/c1-21(50)31-26-13-24(25-16-41-22(2)42-17-25)12-23-8-6-5-7-10-35(3,4)34(53)43-19-36-14-27(33(52)44-29-9-11-47(45-29)20-37(38,39)40)49(28(36)15-36)30(51)18-48(46-31)32(23)26/h9,11-13,16-17,27-28H,5-8,10,14-15,18-20H2,1-4H3,(H,43,53)(H,44,45,52)/t27-,28+,36-/m0/s1
• InChIKey: SVYMBGACLGROIR-DJSUPVAQSA-N
• XLogP: 5.02
• TPSA: 157.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.80
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-5,5-dimethyl-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-5,5-dimethyl-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 152829624) is (1R,22R,25S)-16-acetyl-5,5-dimethyl-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-5,5-dimethyl-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-5,5-dimethyl-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)NC[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-5,5-dimethyl-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 SVYMBGACLGROIR-DJSUPVAQSA-N. The full InChI is InChI=1S/C37H42F3N9O4/c1-21(50)31-26-13-24(25-16-41-22(2)42-17-25)12-23-8-6-5-7-10-35(3,4)34(53)43-19-36-14-27(33(52)44-29-9-11-47(45-29)20-37(38,39)40)49(28(36)15-36)30(51)18-48(46-31)32(23)26/h9,11-13,16-17,27-28H,5-8,10,14-15,18-20H2,1-4H3,(H,43,53)(H,44,45,52)/t27-,28+,36-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-5,5-dimethyl-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-5,5-dimethyl-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 733.80 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-5,5-dimethyl-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 152829624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).