(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopyrrolidin-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

C37H41F3N6O5 — CID 158213409

IUPAC(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopyrrolidin-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=O)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/C37H41F3N6O5/c1-21-11-12-29(37(38,39)40)42-26(21)16-28(48)27-17-36-18-30(36)46(27)33(51)19-45-35-23(8-5-3-4-6-9-31(49)41-20-36)14-24(44-13-7-10-32(44)50)15-25(35)34(43-45)22(2)47/h11-12,14-15,27,30H,3-10,13,16-20H2,1-2H3,(H,41,49)/t27-,30+,36-/m0/s1
InChIKeyGCISUHSBBVZWOP-ZMPAYJGOSA-N
MW706.77 g/mol
LogP4.88
Rot. Bonds5

About (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopyrrolidin-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-(2-oxopyrrolidin-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 158213409) has the molecular formula C37H41F3N6O5 and a molecular weight of 706.77 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopyrrolidin-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-(2-oxopyrrolidin-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 CID158213409
Molecular FormulaC37H41F3N6O5
Molecular Weight706.77 g/mol
Exact Mass706.31
IUPAC Name(1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopyrrolidin-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=O)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/C37H41F3N6O5/c1-21-11-12-29(37(38,39)40)42-26(21)16-28(48)27-17-36-18-30(36)46(27)33(51)19-45-35-23(8-5-3-4-6-9-31(49)41-20-36)14-24(44-13-7-10-32(44)50)15-25(35)34(43-45)22(2)47/h11-12,14-15,27,30H,3-10,13,16-20H2,1-2H3,(H,41,49)/t27-,30+,36-/m0/s1
InChIKeyGCISUHSBBVZWOP-ZMPAYJGOSA-N
XLogP4.88
TPSA134.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.77
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopyrrolidin-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-(2-oxopyrrolidin-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-(2-oxopyrrolidin-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 158213409) is (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopyrrolidin-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-(2-oxopyrrolidin-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-(2-oxopyrrolidin-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=O)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-(2-oxopyrrolidin-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 GCISUHSBBVZWOP-ZMPAYJGOSA-N. The full InChI is InChI=1S/C37H41F3N6O5/c1-21-11-12-29(37(38,39)40)42-26(21)16-28(48)27-17-36-18-30(36)46(27)33(51)19-45-35-23(8-5-3-4-6-9-31(49)41-20-36)14-24(44-13-7-10-32(44)50)15-25(35)34(43-45)22(2)47/h11-12,14-15,27,30H,3-10,13,16-20H2,1-2H3,(H,41,49)/t27-,30+,36-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-13-(2-oxopyrrolidin-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-(2-oxopyrrolidin-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 706.77 g/mol, XLogP of 4.88, 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-(2-oxopyrrolidin-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 158213409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).