(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one

C33H38F3N5O4 — CID 167560614

IUPAC(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one
SMILESCC(=O)c1nn2c3c(cc(C)cc13)NCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C33H38F3N5O4/c1-19-12-22-30(21(3)42)39-40-17-29(44)41-25(26(43)14-23-20(2)8-9-27(38-23)33(34,35)36)15-32(16-28(32)41)18-45-11-7-5-4-6-10-37-24(13-19)31(22)40/h8-9,12-13,25,28,37H,4-7,10-11,14-18H2,1-3H3/t25-,28+,32-/m0/s1
InChIKeyHVJPUSFTBKPKBB-WLIAIIHGSA-N
MW625.69 g/mol
LogP5.44
Rot. Bonds4

About (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one

(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one (PubChem CID 167560614) has the molecular formula C33H38F3N5O4 and a molecular weight of 625.69 g/mol. Its IUPAC name is (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one.

Molecular Properties

Compound Name(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one
PubChem CID167560614
Molecular FormulaC33H38F3N5O4
Molecular Weight625.69 g/mol
Exact Mass625.29
IUPAC Name(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one
SMILESCC(=O)c1nn2c3c(cc(C)cc13)NCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C33H38F3N5O4/c1-19-12-22-30(21(3)42)39-40-17-29(44)41-25(26(43)14-23-20(2)8-9-27(38-23)33(34,35)36)15-32(16-28(32)41)18-45-11-7-5-4-6-10-37-24(13-19)31(22)40/h8-9,12-13,25,28,37H,4-7,10-11,14-18H2,1-3H3/t25-,28+,32-/m0/s1
InChIKeyHVJPUSFTBKPKBB-WLIAIIHGSA-N
XLogP5.44
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one with MolForge

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Related Compounds

(1S,5Z,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11,13,15(26),16-pentaene-9,20-dione
CID 167540821
(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167608929
(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-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
CID 167676022
(1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one
CID 160826770
(1R,8E,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-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
CID 167711926
(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione
CID 159926326
(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-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
CID 167670529
(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
CID 167701175
(1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167538715
(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-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
CID 167535116
(1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
CID 167644183
tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate
CID 166041224

Frequently Asked Questions

What is the IUPAC name of (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one?
The IUPAC name of (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one (CID 167560614) is (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one.
What is the SMILES notation for (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one?
The canonical SMILES for (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one is CC(=O)c1nn2c3c(cc(C)cc13)NCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one?
The InChIKey is HVJPUSFTBKPKBB-WLIAIIHGSA-N. The full InChI is InChI=1S/C33H38F3N5O4/c1-19-12-22-30(21(3)42)39-40-17-29(44)41-25(26(43)14-23-20(2)8-9-27(38-23)33(34,35)36)15-32(16-28(32)41)18-45-11-7-5-4-6-10-37-24(13-19)31(22)40/h8-9,12-13,25,28,37H,4-7,10-11,14-18H2,1-3H3/t25-,28+,32-/m0/s1.
What are the key properties of (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one?
(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one has a molecular weight of 625.69 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one is sourced from PubChem (CID 167560614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).