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

C33H36F3N5O4 — CID 167532852

IUPAC(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cccc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C33H36F3N5O4/c1-19-12-13-26(33(34,35)36)38-23(19)14-25(43)24-15-32-16-27(32)41(24)29(45)17-40-31-21(8-5-3-4-6-11-28(44)37-18-32)9-7-10-22(31)30(39-40)20(2)42/h7,9-10,12-13,24,27H,3-6,8,11,14-18H2,1-2H3,(H,37,44)/t24-,27+,32-/m0/s1
InChIKeyAEYTZUCIMUZZFG-YWFNMOQXSA-N
MW623.68 g/mol
LogP4.76
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[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]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167532852) has the molecular formula C33H36F3N5O4 and a molecular weight of 623.68 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[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-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
PubChem CID167532852
Molecular FormulaC33H36F3N5O4
Molecular Weight623.68 g/mol
Exact Mass623.27
IUPAC Name(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cccc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C33H36F3N5O4/c1-19-12-13-26(33(34,35)36)38-23(19)14-25(43)24-15-32-16-27(32)41(24)29(45)17-40-31-21(8-5-3-4-6-11-28(44)37-18-32)9-7-10-22(31)30(39-40)20(2)42/h7,9-10,12-13,24,27H,3-6,8,11,14-18H2,1-2H3,(H,37,44)/t24-,27+,32-/m0/s1
InChIKeyAEYTZUCIMUZZFG-YWFNMOQXSA-N
XLogP4.76
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[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-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[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-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167532852) is (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[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-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[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-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cccc13)CCCCCCC(=O)NC[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-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The InChIKey is AEYTZUCIMUZZFG-YWFNMOQXSA-N. The full InChI is InChI=1S/C33H36F3N5O4/c1-19-12-13-26(33(34,35)36)38-23(19)14-25(43)24-15-32-16-27(32)41(24)29(45)17-40-31-21(8-5-3-4-6-11-28(44)37-18-32)9-7-10-22(31)30(39-40)20(2)42/h7,9-10,12-13,24,27H,3-6,8,11,14-18H2,1-2H3,(H,37,44)/t24-,27+,32-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[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]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 623.68 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167532852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).