(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C39H40F3N9O4 — CID 153306858

IUPAC(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4ccc5nc(C)nn5c4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H40F3N9O4/c1-21-10-12-29(39(40,41)42)45-36(21)46-37(55)28-16-38-17-30(38)51(28)33(54)19-50-35-24(8-6-4-5-7-9-32(53)43-20-38)14-26(15-27(35)34(48-50)22(2)52)25-11-13-31-44-23(3)47-49(31)18-25/h10-15,18,28,30H,4-9,16-17,19-20H2,1-3H3,(H,43,53)(H,45,46,55)/t28-,30+,38-/m0/s1
InChIKeyOZOXXRJETXSXKV-MFWXWUNVSA-N
MW755.80 g/mol
LogP5.60
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 153306858) has the molecular formula C39H40F3N9O4 and a molecular weight of 755.80 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID153306858
Molecular FormulaC39H40F3N9O4
Molecular Weight755.80 g/mol
Exact Mass755.32
IUPAC Name(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4ccc5nc(C)nn5c4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H40F3N9O4/c1-21-10-12-29(39(40,41)42)45-36(21)46-37(55)28-16-38-17-30(38)51(28)33(54)19-50-35-24(8-6-4-5-7-9-32(53)43-20-38)14-26(15-27(35)34(48-50)22(2)52)25-11-13-31-44-23(3)47-49(31)18-25/h10-15,18,28,30H,4-9,16-17,19-20H2,1-3H3,(H,43,53)(H,45,46,55)/t28-,30+,38-/m0/s1
InChIKeyOZOXXRJETXSXKV-MFWXWUNVSA-N
XLogP5.60
TPSA156.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.80
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306858) is (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4ccc5nc(C)nn5c4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is OZOXXRJETXSXKV-MFWXWUNVSA-N. The full InChI is InChI=1S/C39H40F3N9O4/c1-21-10-12-29(39(40,41)42)45-36(21)46-37(55)28-16-38-17-30(38)51(28)33(54)19-50-35-24(8-6-4-5-7-9-32(53)43-20-38)14-26(15-27(35)34(48-50)22(2)52)25-11-13-31-44-23(3)47-49(31)18-25/h10-15,18,28,30H,4-9,16-17,19-20H2,1-3H3,(H,43,53)(H,45,46,55)/t28-,30+,38-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 755.80 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 153306858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).