(1R,22R,25S)-16-acetyl-13-(2-cyclopropyl-[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

C41H42F3N9O4 — CID 153306613

IUPAC(1R,22R,25S)-16-acetyl-13-(2-cyclopropyl-[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(C6CC6)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/C41H42F3N9O4/c1-22-9-13-30(41(42,43)44)46-37(22)48-39(57)29-17-40-18-31(40)53(29)34(56)20-52-36-25(7-5-3-4-6-8-33(55)45-21-40)15-27(16-28(36)35(49-52)23(2)54)26-12-14-32-47-38(24-10-11-24)50-51(32)19-26/h9,12-16,19,24,29,31H,3-8,10-11,17-18,20-21H2,1-2H3,(H,45,55)(H,46,48,57)/t29-,31+,40-/m0/s1
InChIKeyMOMSJUMTCZKVLH-TZXZKQJMSA-N
MW781.84 g/mol
LogP6.17
Rot. Bonds5

About (1R,22R,25S)-16-acetyl-13-(2-cyclopropyl-[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-cyclopropyl-[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 153306613) has the molecular formula C41H42F3N9O4 and a molecular weight of 781.84 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(2-cyclopropyl-[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-cyclopropyl-[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 CID153306613
Molecular FormulaC41H42F3N9O4
Molecular Weight781.84 g/mol
Exact Mass781.33
IUPAC Name(1R,22R,25S)-16-acetyl-13-(2-cyclopropyl-[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(C6CC6)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/C41H42F3N9O4/c1-22-9-13-30(41(42,43)44)46-37(22)48-39(57)29-17-40-18-31(40)53(29)34(56)20-52-36-25(7-5-3-4-6-8-33(55)45-21-40)15-27(16-28(36)35(49-52)23(2)54)26-12-14-32-47-38(24-10-11-24)50-51(32)19-26/h9,12-16,19,24,29,31H,3-8,10-11,17-18,20-21H2,1-2H3,(H,45,55)(H,46,48,57)/t29-,31+,40-/m0/s1
InChIKeyMOMSJUMTCZKVLH-TZXZKQJMSA-N
XLogP6.17
TPSA156.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.84
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,22R,25S)-16-acetyl-13-(2-cyclopropyl-[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-cyclopropyl-[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-cyclopropyl-[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 153306613) is (1R,22R,25S)-16-acetyl-13-(2-cyclopropyl-[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-cyclopropyl-[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-cyclopropyl-[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(C6CC6)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-cyclopropyl-[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 MOMSJUMTCZKVLH-TZXZKQJMSA-N. The full InChI is InChI=1S/C41H42F3N9O4/c1-22-9-13-30(41(42,43)44)46-37(22)48-39(57)29-17-40-18-31(40)53(29)34(56)20-52-36-25(7-5-3-4-6-8-33(55)45-21-40)15-27(16-28(36)35(49-52)23(2)54)26-12-14-32-47-38(24-10-11-24)50-51(32)19-26/h9,12-16,19,24,29,31H,3-8,10-11,17-18,20-21H2,1-2H3,(H,45,55)(H,46,48,57)/t29-,31+,40-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(2-cyclopropyl-[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-cyclopropyl-[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 781.84 g/mol, XLogP of 6.17, 5 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-cyclopropyl-[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 153306613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).