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

C30H25ClFN7O3S — CID 126643122

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3ccccc3Cl)cs2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H25ClFN7O3S/c1-16(40)28-22-9-18(19-11-33-17(2)34-12-19)7-8-25(22)39(37-28)14-27(41)38-13-20(32)10-26(38)29(42)36-30-35-24(15-43-30)21-5-3-4-6-23(21)31/h3-9,11-12,15,20,26H,10,13-14H2,1-2H3,(H,35,36,42)/t20-,26+/m1/s1
InChIKeySDNIACYBIOGSFL-IBVKSMDESA-N
MW618.09 g/mol
LogP5.36
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-(2-chlorophenyl)-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-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643122) has the molecular formula C30H25ClFN7O3S and a molecular weight of 618.09 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-(2-chlorophenyl)-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-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643122
Molecular FormulaC30H25ClFN7O3S
Molecular Weight618.09 g/mol
Exact Mass617.14
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3ccccc3Cl)cs2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H25ClFN7O3S/c1-16(40)28-22-9-18(19-11-33-17(2)34-12-19)7-8-25(22)39(37-28)14-27(41)38-13-20(32)10-26(38)29(42)36-30-35-24(15-43-30)21-5-3-4-6-23(21)31/h3-9,11-12,15,20,26H,10,13-14H2,1-2H3,(H,35,36,42)/t20-,26+/m1/s1
InChIKeySDNIACYBIOGSFL-IBVKSMDESA-N
XLogP5.36
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 123921366
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
CID 146408365
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-2-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126623898
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642982
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622999
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126642995
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-2,4-difluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643202
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(3-fluoro-4-methylpent-2-en-2-yl)pyrrolidine-2-carboxamide
CID 175208199
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 126642866
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 126623461
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-bromo-2-chlorophenyl)ethanone
CID 147187258
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118323787

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-(2-chlorophenyl)-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-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide (CID 126643122) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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(-c3ccccc3Cl)cs2)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-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SDNIACYBIOGSFL-IBVKSMDESA-N. The full InChI is InChI=1S/C30H25ClFN7O3S/c1-16(40)28-22-9-18(19-11-33-17(2)34-12-19)7-8-25(22)39(37-28)14-27(41)38-13-20(32)10-26(38)29(42)36-30-35-24(15-43-30)21-5-3-4-6-23(21)31/h3-9,11-12,15,20,26H,10,13-14H2,1-2H3,(H,35,36,42)/t20-,26+/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-(2-chlorophenyl)-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-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 618.09 g/mol, XLogP of 5.36, 7 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-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).