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

C35H37F3N10O4 — CID 149328166

IUPAC(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
SMILESCc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)NC[C@@]23C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1
InChIInChI=1S/C35H37F3N10O4/c1-18-9-10-25(35(36,37)38)44-32(18)45-33(52)24-12-34-13-26(34)48(24)28(50)16-47-30-21(29(46-47)31(39)51)11-23(20-14-40-19(2)41-15-20)43-22(30)7-5-3-4-6-8-27(49)42-17-34/h9-11,14-15,24,26H,3-8,12-13,16-17H2,1-2H3,(H2,39,51)(H,42,49)(H,44,45,52)/t24-,26+,34-/m0/s1
InChIKeyYBUDUVRMQDNVQT-GXZCNOBISA-N
MW718.74 g/mol
LogP3.64
Rot. Bonds4

About (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide

(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide (PubChem CID 149328166) has the molecular formula C35H37F3N10O4 and a molecular weight of 718.74 g/mol. Its IUPAC name is (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
PubChem CID149328166
Molecular FormulaC35H37F3N10O4
Molecular Weight718.74 g/mol
Exact Mass718.30
IUPAC Name(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide
SMILESCc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)NC[C@@]23C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1
InChIInChI=1S/C35H37F3N10O4/c1-18-9-10-25(35(36,37)38)44-32(18)45-33(52)24-12-34-13-26(34)48(24)28(50)16-47-30-21(29(46-47)31(39)51)11-23(20-14-40-19(2)41-15-20)43-22(30)7-5-3-4-6-8-27(49)42-17-34/h9-11,14-15,24,26H,3-8,12-13,16-17H2,1-2H3,(H2,39,51)(H,42,49)(H,44,45,52)/t24-,26+,34-/m0/s1
InChIKeyYBUDUVRMQDNVQT-GXZCNOBISA-N
XLogP3.64
TPSA190.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.74
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide?
The IUPAC name of (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide (CID 149328166) is (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide.
What is the SMILES notation for (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide?
The canonical SMILES for (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide is Cc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)NC[C@@]23C[C@@H](C(=O)Nc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1.
What is the InChIKey of (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide?
The InChIKey is YBUDUVRMQDNVQT-GXZCNOBISA-N. The full InChI is InChI=1S/C35H37F3N10O4/c1-18-9-10-25(35(36,37)38)44-32(18)45-33(52)24-12-34-13-26(34)48(24)28(50)16-47-30-21(29(46-47)31(39)51)11-23(20-14-40-19(2)41-15-20)43-22(30)7-5-3-4-6-8-27(49)42-17-34/h9-11,14-15,24,26H,3-8,12-13,16-17H2,1-2H3,(H2,39,51)(H,42,49)(H,44,45,52)/t24-,26+,34-/m0/s1.
What are the key properties of (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide?
(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide has a molecular weight of 718.74 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16,25-dicarboxamide is sourced from PubChem (CID 149328166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).