(1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-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

C39H41F3N8O4 — CID 153306645

IUPAC(1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-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(-c4cnc(C5CC5)nc4)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/C39H41F3N8O4/c1-21-9-12-29(39(40,41)42)46-35(21)47-37(54)28-15-38-16-30(38)50(28)32(53)19-49-34-24(7-5-3-4-6-8-31(52)45-20-38)13-25(14-27(34)33(48-49)22(2)51)26-17-43-36(44-18-26)23-10-11-23/h9,12-14,17-18,23,28,30H,3-8,10-11,15-16,19-20H2,1-2H3,(H,45,52)(H,46,47,54)/t28-,30+,38-/m0/s1
InChIKeyIISYXDHTQZZGAX-MFWXWUNVSA-N
MW742.80 g/mol
LogP5.92
Rot. Bonds5

About (1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-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-cyclopropylpyrimidin-5-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 153306645) has the molecular formula C39H41F3N8O4 and a molecular weight of 742.80 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-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-cyclopropylpyrimidin-5-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 CID153306645
Molecular FormulaC39H41F3N8O4
Molecular Weight742.80 g/mol
Exact Mass742.32
IUPAC Name(1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-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(-c4cnc(C5CC5)nc4)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/C39H41F3N8O4/c1-21-9-12-29(39(40,41)42)46-35(21)47-37(54)28-15-38-16-30(38)50(28)32(53)19-49-34-24(7-5-3-4-6-8-31(52)45-20-38)13-25(14-27(34)33(48-49)22(2)51)26-17-43-36(44-18-26)23-10-11-23/h9,12-14,17-18,23,28,30H,3-8,10-11,15-16,19-20H2,1-2H3,(H,45,52)(H,46,47,54)/t28-,30+,38-/m0/s1
InChIKeyIISYXDHTQZZGAX-MFWXWUNVSA-N
XLogP5.92
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.80
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-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-cyclopropylpyrimidin-5-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-cyclopropylpyrimidin-5-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 153306645) is (1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-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-cyclopropylpyrimidin-5-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-cyclopropylpyrimidin-5-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(-c4cnc(C5CC5)nc4)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-cyclopropylpyrimidin-5-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 IISYXDHTQZZGAX-MFWXWUNVSA-N. The full InChI is InChI=1S/C39H41F3N8O4/c1-21-9-12-29(39(40,41)42)46-35(21)47-37(54)28-15-38-16-30(38)50(28)32(53)19-49-34-24(7-5-3-4-6-8-31(52)45-20-38)13-25(14-27(34)33(48-49)22(2)51)26-17-43-36(44-18-26)23-10-11-23/h9,12-14,17-18,23,28,30H,3-8,10-11,15-16,19-20H2,1-2H3,(H,45,52)(H,46,47,54)/t28-,30+,38-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-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-cyclopropylpyrimidin-5-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 742.80 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-(2-cyclopropylpyrimidin-5-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 153306645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).