(1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C38H41F3N8O6 — CID 156566475

IUPAC(1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCOC1CCC(=O)NC[C@@]23C[C@@H](C(=O)Nc4cccc(C(F)(F)F)n4)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(c54)CCC1OC)[C@@H]2C3
InChIInChI=1S/C38H41F3N8O6/c1-20(50)34-25-13-23(24-16-42-21(2)43-17-24)12-22-8-9-27(54-3)28(55-4)10-11-32(51)44-19-37-14-26(36(53)46-31-7-5-6-29(45-31)38(39,40)41)49(30(37)15-37)33(52)18-48(47-34)35(22)25/h5-7,12-13,16-17,26-28,30H,8-11,14-15,18-19H2,1-4H3,(H,44,51)(H,45,46,53)/t26-,27?,28?,30+,37-/m0/s1
InChIKeyYZVBNWADSKSUDC-RFUKBXLASA-N
MW762.79 g/mol
LogP4.29
Rot. Bonds6

About (1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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 156566475) has the molecular formula C38H41F3N8O6 and a molecular weight of 762.79 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID156566475
Molecular FormulaC38H41F3N8O6
Molecular Weight762.79 g/mol
Exact Mass762.31
IUPAC Name(1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCOC1CCC(=O)NC[C@@]23C[C@@H](C(=O)Nc4cccc(C(F)(F)F)n4)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(c54)CCC1OC)[C@@H]2C3
InChIInChI=1S/C38H41F3N8O6/c1-20(50)34-25-13-23(24-16-42-21(2)43-17-24)12-22-8-9-27(54-3)28(55-4)10-11-32(51)44-19-37-14-26(36(53)46-31-7-5-6-29(45-31)38(39,40)41)49(30(37)15-37)33(52)18-48(47-34)35(22)25/h5-7,12-13,16-17,26-28,30H,8-11,14-15,18-19H2,1-4H3,(H,44,51)(H,45,46,53)/t26-,27?,28?,30+,37-/m0/s1
InChIKeyYZVBNWADSKSUDC-RFUKBXLASA-N
XLogP4.29
TPSA170.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.79
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 156566475) is (1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is COC1CCC(=O)NC[C@@]23C[C@@H](C(=O)Nc4cccc(C(F)(F)F)n4)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(c54)CCC1OC)[C@@H]2C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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 YZVBNWADSKSUDC-RFUKBXLASA-N. The full InChI is InChI=1S/C38H41F3N8O6/c1-20(50)34-25-13-23(24-16-42-21(2)43-17-24)12-22-8-9-27(54-3)28(55-4)10-11-32(51)44-19-37-14-26(36(53)46-31-7-5-6-29(45-31)38(39,40)41)49(30(37)15-37)33(52)18-48(47-34)35(22)25/h5-7,12-13,16-17,26-28,30H,8-11,14-15,18-19H2,1-4H3,(H,44,51)(H,45,46,53)/t26-,27?,28?,30+,37-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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 762.79 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-7,8-dimethoxy-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-[6-(trifluoromethyl)-2-pyridinyl]-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 156566475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).