(1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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

C38H41F3N8O4 — CID 156566873

IUPAC(1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)C1C3C
InChIInChI=1S/C38H41F3N8O4/c1-20-11-12-29(38(39,40)41)45-35(20)46-36(53)28-15-37-19-44-30(51)10-8-6-5-7-9-24-13-25(26-16-42-23(4)43-17-26)14-27-32(22(3)50)47-48(33(24)27)18-31(52)49(28)34(37)21(37)2/h11-14,16-17,21,28,34H,5-10,15,18-19H2,1-4H3,(H,44,51)(H,45,46,53)/t21?,28-,34?,37+/m0/s1
InChIKeyYTJNYWYPCMGLEK-FMMZPUQNSA-N
MW730.79 g/mol
LogP5.59
Rot. Bonds4

About (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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

(1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 156566873) has the molecular formula C38H41F3N8O4 and a molecular weight of 730.79 g/mol. Its IUPAC name is (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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(1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 CID156566873
Molecular FormulaC38H41F3N8O4
Molecular Weight730.79 g/mol
Exact Mass730.32
IUPAC Name(1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)C1C3C
InChIInChI=1S/C38H41F3N8O4/c1-20-11-12-29(38(39,40)41)45-35(20)46-36(53)28-15-37-19-44-30(51)10-8-6-5-7-9-24-13-25(26-16-42-23(4)43-17-26)14-27-32(22(3)50)47-48(33(24)27)18-31(52)49(28)34(37)21(37)2/h11-14,16-17,21,28,34H,5-10,15,18-19H2,1-4H3,(H,44,51)(H,45,46,53)/t21?,28-,34?,37+/m0/s1
InChIKeyYTJNYWYPCMGLEK-FMMZPUQNSA-N
XLogP5.59
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.79
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 156566873) is (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)C1C3C.
What is the InChIKey of (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 YTJNYWYPCMGLEK-FMMZPUQNSA-N. The full InChI is InChI=1S/C38H41F3N8O4/c1-20-11-12-29(38(39,40)41)45-35(20)46-36(53)28-15-37-19-44-30(51)10-8-6-5-7-9-24-13-25(26-16-42-23(4)43-17-26)14-27-32(22(3)50)47-48(33(24)27)18-31(52)49(28)34(37)21(37)2/h11-14,16-17,21,28,34H,5-10,15,18-19H2,1-4H3,(H,44,51)(H,45,46,53)/t21?,28-,34?,37+/m0/s1.
What are the key properties of (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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?
(1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 730.79 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-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 156566873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).