(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C79H89F7N10O10 — CID 167682094

IUPAC(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(N4CC(C)(F)CCC4=O)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(N4CCCCC4=O)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C40H45F4N5O5.C39H44F3N5O5/c1-23-10-11-32(40(42,43)44)45-29(23)18-31(52)30-19-39-15-12-27(51)9-7-5-4-6-8-25-16-26(47-22-38(3,41)14-13-34(47)53)17-28-36(24(2)50)46-48(37(25)28)21-35(54)49(30)33(39)20-39;1-23-12-13-32(39(40,41)42)43-29(23)19-31(50)30-20-38-15-14-27(49)10-6-4-3-5-9-25-17-26(45-16-8-7-11-34(45)51)18-28-36(24(2)48)44-46(37(25)28)22-35(52)47(30)33(38)21-38/h10-11,16-17,30,33H,4-9,12-15,18-22H2,1-3H3;12-13,17-18,30,33H,3-11,14-16,19-22H2,1-2H3/t30-,33+,38?,39-;30-,33+,38-/m00/s1
InChIKeyVROLZTIJIUWSSP-JXNZAVECSA-N
MW1471.63 g/mol
LogP13.35
Rot. Bonds10

About (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167682094) has the molecular formula C79H89F7N10O10 and a molecular weight of 1471.63 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
PubChem CID167682094
Molecular FormulaC79H89F7N10O10
Molecular Weight1471.63 g/mol
Exact Mass1470.67
IUPAC Name(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(N4CC(C)(F)CCC4=O)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(N4CCCCC4=O)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C40H45F4N5O5.C39H44F3N5O5/c1-23-10-11-32(40(42,43)44)45-29(23)18-31(52)30-19-39-15-12-27(51)9-7-5-4-6-8-25-16-26(47-22-38(3,41)14-13-34(47)53)17-28-36(24(2)50)46-48(37(25)28)21-35(54)49(30)33(39)20-39;1-23-12-13-32(39(40,41)42)43-29(23)19-31(50)30-20-38-15-14-27(49)10-6-4-3-5-9-25-17-26(45-16-8-7-11-34(45)51)18-28-36(24(2)48)44-46(37(25)28)22-35(52)47(30)33(38)21-38/h10-11,16-17,30,33H,4-9,12-15,18-22H2,1-3H3;12-13,17-18,30,33H,3-11,14-16,19-22H2,1-2H3/t30-,33+,38?,39-;30-,33+,38-/m00/s1
InChIKeyVROLZTIJIUWSSP-JXNZAVECSA-N
XLogP13.35
TPSA245.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.63
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167682094) is (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cc(N4CC(C)(F)CCC4=O)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(N4CCCCC4=O)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The InChIKey is VROLZTIJIUWSSP-JXNZAVECSA-N. The full InChI is InChI=1S/C40H45F4N5O5.C39H44F3N5O5/c1-23-10-11-32(40(42,43)44)45-29(23)18-31(52)30-19-39-15-12-27(51)9-7-5-4-6-8-25-16-26(47-22-38(3,41)14-13-34(47)53)17-28-36(24(2)50)46-48(37(25)28)21-35(54)49(30)33(39)20-39;1-23-12-13-32(39(40,41)42)43-29(23)19-31(50)30-20-38-15-14-27(49)10-6-4-3-5-9-25-17-26(45-16-8-7-11-34(45)51)18-28-36(24(2)48)44-46(37(25)28)22-35(52)47(30)33(38)21-38/h10-11,16-17,30,33H,4-9,12-15,18-22H2,1-3H3;12-13,17-18,30,33H,3-11,14-16,19-22H2,1-2H3/t30-,33+,38?,39-;30-,33+,38-/m00/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 1471.63 g/mol, XLogP of 13.35, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopiperidin-1-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167682094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).