(1R,22R,25S)-16-acetyl-13-amino-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

C34H38F3N5O4 — CID 167563642

IUPAC(1R,22R,25S)-16-acetyl-13-amino-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
SMILESCC(=O)c1nn2c3c(cc(N)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/C34H38F3N5O4/c1-19-9-10-28(34(35,36)37)39-25(19)15-27(45)26-16-33-12-11-23(44)8-6-4-3-5-7-21-13-22(38)14-24-31(20(2)43)40-41(32(21)24)18-30(46)42(26)29(33)17-33/h9-10,13-14,26,29H,3-8,11-12,15-18,38H2,1-2H3/t26-,29+,33-/m0/s1
InChIKeyDZKSAHOYGMQADO-NEUJRDPRSA-N
MW637.70 g/mol
LogP5.57
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-13-amino-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-13-amino-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 (PubChem CID 167563642) has the molecular formula C34H38F3N5O4 and a molecular weight of 637.70 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-amino-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.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-amino-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
PubChem CID167563642
Molecular FormulaC34H38F3N5O4
Molecular Weight637.70 g/mol
Exact Mass637.29
IUPAC Name(1R,22R,25S)-16-acetyl-13-amino-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
SMILESCC(=O)c1nn2c3c(cc(N)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/C34H38F3N5O4/c1-19-9-10-28(34(35,36)37)39-25(19)15-27(45)26-16-33-12-11-23(44)8-6-4-3-5-7-21-13-22(38)14-24-31(20(2)43)40-41(32(21)24)18-30(46)42(26)29(33)17-33/h9-10,13-14,26,29H,3-8,11-12,15-18,38H2,1-2H3/t26-,29+,33-/m0/s1
InChIKeyDZKSAHOYGMQADO-NEUJRDPRSA-N
XLogP5.57
TPSA128.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1R,22R,25S)-16-acetyl-13-amino-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 with MolForge

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Related Compounds

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5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-amino-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?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-amino-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 167563642) is (1R,22R,25S)-16-acetyl-13-amino-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.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-amino-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?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-amino-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 is CC(=O)c1nn2c3c(cc(N)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-amino-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?
The InChIKey is DZKSAHOYGMQADO-NEUJRDPRSA-N. The full InChI is InChI=1S/C34H38F3N5O4/c1-19-9-10-28(34(35,36)37)39-25(19)15-27(45)26-16-33-12-11-23(44)8-6-4-3-5-7-21-13-22(38)14-24-31(20(2)43)40-41(32(21)24)18-30(46)42(26)29(33)17-33/h9-10,13-14,26,29H,3-8,11-12,15-18,38H2,1-2H3/t26-,29+,33-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-amino-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-13-amino-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 has a molecular weight of 637.70 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-amino-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 is sourced from PubChem (CID 167563642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).