(1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide

C36H40F3N9O4 — CID 166041252

IUPAC(1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide
SMILES[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc2c1NCC(=O)N1[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)C[C@@]3(CNC(=O)CCCCCN2)C[C@@H]13
InChIInChI=1S/C36H40F3N9O4/c1-19-8-9-27(36(37,38)39)46-33(19)47-34(52)26-13-35-14-28(35)48(26)30(51)17-44-32-24(31(40)20(2)49)11-22(23-15-42-21(3)43-16-23)12-25(32)41-10-6-4-5-7-29(50)45-18-35/h8-9,11-12,15-16,26,28,40-41,44H,4-7,10,13-14,17-18H2,1-3H3,(H,45,50)(H,46,47,52)/b40-31+/t26-,28+,35-/m0/s1
InChIKeyHEQZIEAXKNMSKC-NFDLUBGVSA-N
MW719.77 g/mol
LogP4.64
Rot. Bonds5

About (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide

(1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide (PubChem CID 166041252) has the molecular formula C36H40F3N9O4 and a molecular weight of 719.77 g/mol. Its IUPAC name is (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide.

Molecular Properties

Compound Name(1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide
PubChem CID166041252
Molecular FormulaC36H40F3N9O4
Molecular Weight719.77 g/mol
Exact Mass719.32
IUPAC Name(1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide
SMILES[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc2c1NCC(=O)N1[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)C[C@@]3(CNC(=O)CCCCCN2)C[C@@H]13
InChIInChI=1S/C36H40F3N9O4/c1-19-8-9-27(36(37,38)39)46-33(19)47-34(52)26-13-35-14-28(35)48(26)30(51)17-44-32-24(31(40)20(2)49)11-22(23-15-42-21(3)43-16-23)12-25(32)41-10-6-4-5-7-29(50)45-18-35/h8-9,11-12,15-16,26,28,40-41,44H,4-7,10,13-14,17-18H2,1-3H3,(H,45,50)(H,46,47,52)/b40-31+/t26-,28+,35-/m0/s1
InChIKeyHEQZIEAXKNMSKC-NFDLUBGVSA-N
XLogP4.64
TPSA182.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.77
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide with MolForge

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Related Compounds

(2S,4S)-4-[8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoylamino]-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 156018714
US10822352, Comp No. 640
CID 126642807
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-5-methyl-N-(6-(trifluoromethyl) pyridin-2-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643253
US11084800, Cpd No. 36
CID 135318527
US11084800, Cpd No. 459
CID 146435654
US11053253, Cmp No. T-238
CID 147625499
US11053253, Cmp No. T-51
CID 147700814
US11053253, Cmp No. T-237
CID 148684434
US11053253, Cmp No. T-186
CID 153306527
US11053253, Cmp No. T-125
CID 153306584
US11053253, Cmp No. T-242
CID 153306645
US11053253, Cmp No. T-219
CID 153306671

Frequently Asked Questions

What is the IUPAC name of (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide?
The IUPAC name of (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide (CID 166041252) is (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide.
What is the SMILES notation for (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide?
The canonical SMILES for (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide is [H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc2c1NCC(=O)N1[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)C[C@@]3(CNC(=O)CCCCCN2)C[C@@H]13.
What is the InChIKey of (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide?
The InChIKey is HEQZIEAXKNMSKC-NFDLUBGVSA-N. The full InChI is InChI=1S/C36H40F3N9O4/c1-19-8-9-27(36(37,38)39)46-33(19)47-34(52)26-13-35-14-28(35)48(26)30(51)17-44-32-24(31(40)20(2)49)11-22(23-15-42-21(3)43-16-23)12-25(32)41-10-6-4-5-7-29(50)45-18-35/h8-9,11-12,15-16,26,28,40-41,44H,4-7,10,13-14,17-18H2,1-3H3,(H,45,50)(H,46,47,52)/b40-31+/t26-,28+,35-/m0/s1.
What are the key properties of (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide?
(1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide has a molecular weight of 719.77 g/mol, XLogP of 4.64, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21R,24S)-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-15-(2-oxopropanimidoyl)-3,10,17,20-tetrazatetracyclo[18.2.2.01,21.011,16]tetracosa-11,13,15-triene-24-carboxamide is sourced from PubChem (CID 166041252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).