(2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C32H28ClF2N7O4S — CID 135182510

IUPAC(2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CS(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(C)c3cncnc3)cc12
InChIInChI=1S/C32H28ClF2N7O4S/c1-19(43)31-25-13-21(40(2)22-14-36-17-37-15-22)10-11-28(25)41(39-31)18-47(45,46)42-16-20(34)12-29(42)32(44)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33/h3-11,13-15,17,20,29H,12,16,18H2,1-2H3,(H,38,44)/t20-,29+/m1/s1
InChIKeyYNTJXPRKSHZLBM-OLILMLBXSA-N
MW680.14 g/mol
LogP5.59
Rot. Bonds9

About (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 135182510) has the molecular formula C32H28ClF2N7O4S and a molecular weight of 680.14 g/mol. Its IUPAC name is (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID135182510
Molecular FormulaC32H28ClF2N7O4S
Molecular Weight680.14 g/mol
Exact Mass679.16
IUPAC Name(2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CS(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(C)c3cncnc3)cc12
InChIInChI=1S/C32H28ClF2N7O4S/c1-19(43)31-25-13-21(40(2)22-14-36-17-37-15-22)10-11-28(25)41(39-31)18-47(45,46)42-16-20(34)12-29(42)32(44)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33/h3-11,13-15,17,20,29H,12,16,18H2,1-2H3,(H,38,44)/t20-,29+/m1/s1
InChIKeyYNTJXPRKSHZLBM-OLILMLBXSA-N
XLogP5.59
TPSA130.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.14
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid
CID 135182876
[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate
CID 130191128
[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methanesulfonyl chloride;(2S,4R)-1-[[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 160819629
[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid
CID 135178988
4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid
CID 118322572
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
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
CID 91844719
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
CID 130306533
1-[[3-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]oxetan-3-yl]methyl]-5-[methyl(pyrimidin-5-yl)amino]indazole-3-carboxamide
CID 140882484
(2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 158917516
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126642920
1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide
CID 135226172

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 135182510) is (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CS(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N(C)c3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YNTJXPRKSHZLBM-OLILMLBXSA-N. The full InChI is InChI=1S/C32H28ClF2N7O4S/c1-19(43)31-25-13-21(40(2)22-14-36-17-37-15-22)10-11-28(25)41(39-31)18-47(45,46)42-16-20(34)12-29(42)32(44)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33/h3-11,13-15,17,20,29H,12,16,18H2,1-2H3,(H,38,44)/t20-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 680.14 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 135182510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).