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

C25H23BrFN7O3S — CID 126622982

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)c(C)s2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H23BrFN7O3S/c1-12(35)22-18-6-15(16-8-28-14(3)29-9-16)4-5-19(18)34(32-22)11-21(36)33-10-17(27)7-20(33)24(37)31-25-30-23(26)13(2)38-25/h4-6,8-9,17,20H,7,10-11H2,1-3H3,(H,30,31,37)/t17-,20+/m1/s1
InChIKeyQEPRHLRLELDENR-XLIONFOSSA-N
MW600.47 g/mol
LogP4.11
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622982) has the molecular formula C25H23BrFN7O3S and a molecular weight of 600.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622982
Molecular FormulaC25H23BrFN7O3S
Molecular Weight600.47 g/mol
Exact Mass599.08
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)c(C)s2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H23BrFN7O3S/c1-12(35)22-18-6-15(16-8-28-14(3)29-9-16)4-5-19(18)34(32-22)11-21(36)33-10-17(27)7-20(33)24(37)31-25-30-23(26)13(2)38-25/h4-6,8-9,17,20H,7,10-11H2,1-3H3,(H,30,31,37)/t17-,20+/m1/s1
InChIKeyQEPRHLRLELDENR-XLIONFOSSA-N
XLogP4.11
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 118323590
Vemircopan
CID 126642840
5-(2,3-dimethylimidazol-4-yl)-N-(2-methyl-1,3-thiazol-5-yl)-1H-indazole-3-carboxamide
CID 139431432
1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 89184118
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322887
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322897
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((5-methylpyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322927
(2S,4R)-1-(2-(3-acetyl-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322979
US9796741, cmp No. 5
CID 118323584
US9796741, cmp No. 25
CID 118323746
US9796741, cmp No. 101
CID 118323747
1-(2-((2S,4R)-2-(6-chloro-3-fluoropyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118333468

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126622982) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)c(C)s2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is QEPRHLRLELDENR-XLIONFOSSA-N. The full InChI is InChI=1S/C25H23BrFN7O3S/c1-12(35)22-18-6-15(16-8-28-14(3)29-9-16)4-5-19(18)34(32-22)11-21(36)33-10-17(27)7-20(33)24(37)31-25-30-23(26)13(2)38-25/h4-6,8-9,17,20H,7,10-11H2,1-3H3,(H,30,31,37)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 600.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).