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

C37H43F3N6O4 — CID 167636414

IUPAC(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-pyrrolidin-1-yl-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(cc(N4CCCC4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H43F3N6O4/c1-22-11-12-30(37(38,39)40)42-27(22)17-29(48)28-18-36-19-31(36)46(28)33(50)20-45-35-24(9-5-3-4-6-10-32(49)41-21-36)15-25(44-13-7-8-14-44)16-26(35)34(43-45)23(2)47/h11-12,15-16,28,31H,3-10,13-14,17-21H2,1-2H3,(H,41,49)/t28-,31+,36-/m0/s1
InChIKeyONRAPALVGIZQLI-KRHZDIOLSA-N
MW692.78 g/mol
LogP5.36
Rot. Bonds5

About (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-pyrrolidin-1-yl-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]-13-pyrrolidin-1-yl-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 167636414) has the molecular formula C37H43F3N6O4 and a molecular weight of 692.78 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-pyrrolidin-1-yl-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]-13-pyrrolidin-1-yl-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 CID167636414
Molecular FormulaC37H43F3N6O4
Molecular Weight692.78 g/mol
Exact Mass692.33
IUPAC Name(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-pyrrolidin-1-yl-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(cc(N4CCCC4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H43F3N6O4/c1-22-11-12-30(37(38,39)40)42-27(22)17-29(48)28-18-36-19-31(36)46(28)33(50)20-45-35-24(9-5-3-4-6-10-32(49)41-21-36)15-25(44-13-7-8-14-44)16-26(35)34(43-45)23(2)47/h11-12,15-16,28,31H,3-10,13-14,17-21H2,1-2H3,(H,41,49)/t28-,31+,36-/m0/s1
InChIKeyONRAPALVGIZQLI-KRHZDIOLSA-N
XLogP5.36
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-pyrrolidin-1-yl-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]-13-pyrrolidin-1-yl-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]-13-pyrrolidin-1-yl-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 167636414) is (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-pyrrolidin-1-yl-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]-13-pyrrolidin-1-yl-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]-13-pyrrolidin-1-yl-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(cc(N4CCCC4)cc13)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]-13-pyrrolidin-1-yl-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 ONRAPALVGIZQLI-KRHZDIOLSA-N. The full InChI is InChI=1S/C37H43F3N6O4/c1-22-11-12-30(37(38,39)40)42-27(22)17-29(48)28-18-36-19-31(36)46(28)33(50)20-45-35-24(9-5-3-4-6-10-32(49)41-21-36)15-25(44-13-7-8-14-44)16-26(35)34(43-45)23(2)47/h11-12,15-16,28,31H,3-10,13-14,17-21H2,1-2H3,(H,41,49)/t28-,31+,36-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-pyrrolidin-1-yl-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]-13-pyrrolidin-1-yl-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 692.78 g/mol, XLogP of 5.36, 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-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-pyrrolidin-1-yl-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 167636414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).