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

C35H40F3N5O4 — CID 167589288

IUPAC(1R,22R,25S)-16-acetyl-13-(methylamino)-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
SMILESCNc1cc2c3c(c1)c(C(C)=O)nn3CC(=O)N1[C@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)C[C@@]3(CCC(=O)CCCCCC2)C[C@@H]13
InChIInChI=1S/C35H40F3N5O4/c1-20-10-11-29(35(36,37)38)40-26(20)16-28(46)27-17-34-13-12-24(45)9-7-5-4-6-8-22-14-23(39-3)15-25-32(21(2)44)41-42(33(22)25)19-31(47)43(27)30(34)18-34/h10-11,14-15,27,30,39H,4-9,12-13,16-19H2,1-3H3/t27-,30+,34-/m0/s1
InChIKeyIFEUVQVXWBSXLQ-UFZHQWOOSA-N
MW651.73 g/mol
LogP6.03
Rot. Bonds5

About (1R,22R,25S)-16-acetyl-13-(methylamino)-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-(methylamino)-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 167589288) has the molecular formula C35H40F3N5O4 and a molecular weight of 651.73 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(methylamino)-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-(methylamino)-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 CID167589288
Molecular FormulaC35H40F3N5O4
Molecular Weight651.73 g/mol
Exact Mass651.30
IUPAC Name(1R,22R,25S)-16-acetyl-13-(methylamino)-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
SMILESCNc1cc2c3c(c1)c(C(C)=O)nn3CC(=O)N1[C@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)C[C@@]3(CCC(=O)CCCCCC2)C[C@@H]13
InChIInChI=1S/C35H40F3N5O4/c1-20-10-11-29(35(36,37)38)40-26(20)16-28(46)27-17-34-13-12-24(45)9-7-5-4-6-8-22-14-23(39-3)15-25-32(21(2)44)41-42(33(22)25)19-31(47)43(27)30(34)18-34/h10-11,14-15,27,30,39H,4-9,12-13,16-19H2,1-3H3/t27-,30+,34-/m0/s1
InChIKeyIFEUVQVXWBSXLQ-UFZHQWOOSA-N
XLogP6.03
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,22R,25S)-16-acetyl-13-(methylamino)-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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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(methylamino)-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-(methylamino)-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 167589288) is (1R,22R,25S)-16-acetyl-13-(methylamino)-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-(methylamino)-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-(methylamino)-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 CNc1cc2c3c(c1)c(C(C)=O)nn3CC(=O)N1[C@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)C[C@@]3(CCC(=O)CCCCCC2)C[C@@H]13.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(methylamino)-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 IFEUVQVXWBSXLQ-UFZHQWOOSA-N. The full InChI is InChI=1S/C35H40F3N5O4/c1-20-10-11-29(35(36,37)38)40-26(20)16-28(46)27-17-34-13-12-24(45)9-7-5-4-6-8-22-14-23(39-3)15-25-32(21(2)44)41-42(33(22)25)19-31(47)43(27)30(34)18-34/h10-11,14-15,27,30,39H,4-9,12-13,16-19H2,1-3H3/t27-,30+,34-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(methylamino)-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-(methylamino)-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 651.73 g/mol, XLogP of 6.03, 5 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-(methylamino)-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 167589288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).