(1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide

C37H37F3N8O4 — CID 147700814

IUPAC(1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)/C=C/CCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H37F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h6,8,10-13,16-17,27,29H,4-5,7,9,14-15,18-19H2,1-3H3,(H,43,50)(H,44,45,52)/b8-6+/t27-,29+,36-/m0/s1
InChIKeyGSURQEWIVLQQBR-QTITZNKESA-N
MW714.75 g/mol
LogP5.43
Rot. Bonds4

About (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide

(1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide (PubChem CID 147700814) has the molecular formula C37H37F3N8O4 and a molecular weight of 714.75 g/mol. Its IUPAC name is (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide.

Molecular Properties

Compound Name(1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide
PubChem CID147700814
Molecular FormulaC37H37F3N8O4
Molecular Weight714.75 g/mol
Exact Mass714.29
IUPAC Name(1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)/C=C/CCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H37F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h6,8,10-13,16-17,27,29H,4-5,7,9,14-15,18-19H2,1-3H3,(H,43,50)(H,44,45,52)/b8-6+/t27-,29+,36-/m0/s1
InChIKeyGSURQEWIVLQQBR-QTITZNKESA-N
XLogP5.43
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide?
The IUPAC name of (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide (CID 147700814) is (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide.
What is the SMILES notation for (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide?
The canonical SMILES for (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)/C=C/CCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide?
The InChIKey is GSURQEWIVLQQBR-QTITZNKESA-N. The full InChI is InChI=1S/C37H37F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h6,8,10-13,16-17,27,29H,4-5,7,9,14-15,18-19H2,1-3H3,(H,43,50)(H,44,45,52)/b8-6+/t27-,29+,36-/m0/s1.
What are the key properties of (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide?
(1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide has a molecular weight of 714.75 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9E,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-9,11(26),12,14,16-pentaene-25-carboxamide is sourced from PubChem (CID 147700814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).