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

C38H38F3N9O4 — CID 153306919

IUPAC(1R,22R,25S)-16-acetyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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(-c4cnc5ccnn5c4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H38F3N9O4/c1-21-9-10-28(38(39,40)41)45-35(21)46-36(54)27-15-37-16-29(37)50(27)32(53)19-49-34-23(7-5-3-4-6-8-31(52)43-20-37)13-24(14-26(34)33(47-49)22(2)51)25-17-42-30-11-12-44-48(30)18-25/h9-14,17-18,27,29H,3-8,15-16,19-20H2,1-2H3,(H,43,52)(H,45,46,54)/t27-,29+,37-/m0/s1
InChIKeyYWMPDYJSTLQLRU-MKVWFAMJSA-N
MW741.78 g/mol
LogP5.29
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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 153306919) has the molecular formula C38H38F3N9O4 and a molecular weight of 741.78 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID153306919
Molecular FormulaC38H38F3N9O4
Molecular Weight741.78 g/mol
Exact Mass741.30
IUPAC Name(1R,22R,25S)-16-acetyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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(-c4cnc5ccnn5c4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H38F3N9O4/c1-21-9-10-28(38(39,40)41)45-35(21)46-36(54)27-15-37-16-29(37)50(27)32(53)19-49-34-23(7-5-3-4-6-8-31(52)43-20-37)13-24(14-26(34)33(47-49)22(2)51)25-17-42-30-11-12-44-48(30)18-25/h9-14,17-18,27,29H,3-8,15-16,19-20H2,1-2H3,(H,43,52)(H,45,46,54)/t27-,29+,37-/m0/s1
InChIKeyYWMPDYJSTLQLRU-MKVWFAMJSA-N
XLogP5.29
TPSA156.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.78
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,22R,25S)-16-acetyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306919) is (1R,22R,25S)-16-acetyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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(-c4cnc5ccnn5c4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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 YWMPDYJSTLQLRU-MKVWFAMJSA-N. The full InChI is InChI=1S/C38H38F3N9O4/c1-21-9-10-28(38(39,40)41)45-35(21)46-36(54)27-15-37-16-29(37)50(27)32(53)19-49-34-23(7-5-3-4-6-8-31(52)43-20-37)13-24(14-26(34)33(47-49)22(2)51)25-17-42-30-11-12-44-48(30)18-25/h9-14,17-18,27,29H,3-8,15-16,19-20H2,1-2H3,(H,43,52)(H,45,46,54)/t27-,29+,37-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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 741.78 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-13-pyrazolo[1,5-a]pyrimidin-6-yl-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 153306919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).