(2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C25H22BrFN8O2S — CID 126623889

IUPAC(2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)c(C(N)=S)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C25H22BrFN8O2S/c1-13-29-9-15(10-30-13)14-5-6-18-17(7-14)23(24(28)38)33-35(18)12-22(36)34-11-16(27)8-19(34)25(37)32-21-4-2-3-20(26)31-21/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,28,38)(H,31,32,37)/t16-,19+/m1/s1
InChIKeyHPNKQDUUICGYMI-APWZRJJASA-N
MW597.47 g/mol
LogP3.17
Rot. Bonds6

About (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623889) has the molecular formula C25H22BrFN8O2S and a molecular weight of 597.47 g/mol. Its IUPAC name is (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623889
Molecular FormulaC25H22BrFN8O2S
Molecular Weight597.47 g/mol
Exact Mass596.08
IUPAC Name(2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)c(C(N)=S)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C25H22BrFN8O2S/c1-13-29-9-15(10-30-13)14-5-6-18-17(7-14)23(24(28)38)33-35(18)12-22(36)34-11-16(27)8-19(34)25(37)32-21-4-2-3-20(26)31-21/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,28,38)(H,31,32,37)/t16-,19+/m1/s1
InChIKeyHPNKQDUUICGYMI-APWZRJJASA-N
XLogP3.17
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Danicopan
CID 118323590
Vemircopan
CID 126642840
(2s)-N-(6-Bromopyridin-2-Yl)-3-[(1h-Indazol-1-Yl)acetyl]-1,3-Thiazolidine-2-Carboxamide
CID 122177128
8-[5-(1-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 156409232
(2R)-N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
CID 124201767
(2R)-2-(methylamino)-N-[6-[2-(1-methylindazol-5-yl)ethynyl]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-2-pyridinyl]propanamide
CID 124201783
(2R)-2-(methylamino)-N-[6-[2-(1-methylindazol-5-yl)ethynyl]-4-(2,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]propanamide
CID 124201786
US10071079, Example 627
CID 132272479
US10071079, Example 642
CID 132272490
US10478424, Example 777
CID 135376005
(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 134147033
(2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide
CID 88922095

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 126623889) is (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(N)=S)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.
What is the InChIKey of (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HPNKQDUUICGYMI-APWZRJJASA-N. The full InChI is InChI=1S/C25H22BrFN8O2S/c1-13-29-9-15(10-30-13)14-5-6-18-17(7-14)23(24(28)38)33-35(18)12-22(36)34-11-16(27)8-19(34)25(37)32-21-4-2-3-20(26)31-21/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,28,38)(H,31,32,37)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 597.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(6-bromo-2-pyridinyl)-1-[2-[3-carbamothioyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).