(1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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

C38H41F3N8O5 — CID 156566897

IUPAC(1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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
SMILESCOc1ncc(-c2cc3c4c(c2)c(C(C)=O)nn4CC(=O)N2C4[C@H](C)[C@]4(CNC(=O)CCCCCC3)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)cn1
InChIInChI=1S/C38H41F3N8O5/c1-20-11-12-28(38(39,40)41)45-34(20)46-35(53)27-15-37-19-44-29(51)10-8-6-5-7-9-23-13-24(25-16-42-36(54-4)43-17-25)14-26-31(22(3)50)47-48(32(23)26)18-30(52)49(27)33(37)21(37)2/h11-14,16-17,21,27,33H,5-10,15,18-19H2,1-4H3,(H,44,51)(H,45,46,53)/t21-,27-,33?,37+/m0/s1
InChIKeyHZXCDCXDZDKMEU-ROZUOVOVSA-N
MW746.79 g/mol
LogP5.29
Rot. Bonds5

About (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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

(1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 156566897) has the molecular formula C38H41F3N8O5 and a molecular weight of 746.79 g/mol. Its IUPAC name is (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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(1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 CID156566897
Molecular FormulaC38H41F3N8O5
Molecular Weight746.79 g/mol
Exact Mass746.32
IUPAC Name(1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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
SMILESCOc1ncc(-c2cc3c4c(c2)c(C(C)=O)nn4CC(=O)N2C4[C@H](C)[C@]4(CNC(=O)CCCCCC3)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)cn1
InChIInChI=1S/C38H41F3N8O5/c1-20-11-12-28(38(39,40)41)45-34(20)46-35(53)27-15-37-19-44-29(51)10-8-6-5-7-9-23-13-24(25-16-42-36(54-4)43-17-25)14-26-31(22(3)50)47-48(32(23)26)18-30(52)49(27)33(37)21(37)2/h11-14,16-17,21,27,33H,5-10,15,18-19H2,1-4H3,(H,44,51)(H,45,46,53)/t21-,27-,33?,37+/m0/s1
InChIKeyHZXCDCXDZDKMEU-ROZUOVOVSA-N
XLogP5.29
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.79
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 156566897) is (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 COc1ncc(-c2cc3c4c(c2)c(C(C)=O)nn4CC(=O)N2C4[C@H](C)[C@]4(CNC(=O)CCCCCC3)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)cn1.
What is the InChIKey of (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 HZXCDCXDZDKMEU-ROZUOVOVSA-N. The full InChI is InChI=1S/C38H41F3N8O5/c1-20-11-12-28(38(39,40)41)45-34(20)46-35(53)27-15-37-19-44-29(51)10-8-6-5-7-9-23-13-24(25-16-42-36(54-4)43-17-25)14-26-31(22(3)50)47-48(32(23)26)18-30(52)49(27)33(37)21(37)2/h11-14,16-17,21,27,33H,5-10,15,18-19H2,1-4H3,(H,44,51)(H,45,46,53)/t21-,27-,33?,37+/m0/s1.
What are the key properties of (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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?
(1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 746.79 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,23R,25S)-16-acetyl-13-(2-methoxypyrimidin-5-yl)-23-methyl-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 156566897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).