[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

C64H55Cl3F4N12O8S2 — CID 160819629

IUPAC[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
SMILESCC(=O)c1nn(CS(=O)(=O)Cl)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CS(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C32H27ClF2N6O4S.C17H15ClF2N2O.C15H13ClN4O3S/c1-18(42)31-25-12-20(21-14-36-19(2)37-15-21)10-11-28(25)40(39-31)17-46(44,45)41-16-22(34)13-29(41)32(43)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-9(21)15-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-15)8-24(16,22)23/h3-12,14-15,22,29H,13,16-17H2,1-2H3,(H,38,43);1-7,10,15,21H,8-9H2,(H,22,23);3-7H,8H2,1-2H3/t22-,29+;10-,15+;/m11./s1
InChIKeySFJCEPYHFXOWOP-GHFZREGXSA-N
MW1366.70 g/mol
LogP12.12
Rot. Bonds15

About [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

[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 (PubChem CID 160819629) has the molecular formula C64H55Cl3F4N12O8S2 and a molecular weight of 1366.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160819629
Molecular FormulaC64H55Cl3F4N12O8S2
Molecular Weight1366.70 g/mol
Exact Mass1364.27
IUPAC Name[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
SMILESCC(=O)c1nn(CS(=O)(=O)Cl)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CS(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C32H27ClF2N6O4S.C17H15ClF2N2O.C15H13ClN4O3S/c1-18(42)31-25-12-20(21-14-36-19(2)37-15-21)10-11-28(25)40(39-31)17-46(44,45)41-16-22(34)13-29(41)32(43)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-9(21)15-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-15)8-24(16,22)23/h3-12,14-15,22,29H,13,16-17H2,1-2H3,(H,38,43);1-7,10,15,21H,8-9H2,(H,22,23);3-7H,8H2,1-2H3/t22-,29+;10-,15+;/m11./s1
InChIKeySFJCEPYHFXOWOP-GHFZREGXSA-N
XLogP12.12
TPSA263.09 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.70
LogP ≤ 512.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze [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 with MolForge

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Related Compounds

[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
(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
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
CID 158715756
CID 158715756
(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
(2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 126643505
(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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 135149171
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 158704506
(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
(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
CID 161045540
2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate
CID 126623779

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)c1nn(CS(=O)(=O)Cl)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CS(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of [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?
The InChIKey is SFJCEPYHFXOWOP-GHFZREGXSA-N. The full InChI is InChI=1S/C32H27ClF2N6O4S.C17H15ClF2N2O.C15H13ClN4O3S/c1-18(42)31-25-12-20(21-14-36-19(2)37-15-21)10-11-28(25)40(39-31)17-46(44,45)41-16-22(34)13-29(41)32(43)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-9(21)15-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-15)8-24(16,22)23/h3-12,14-15,22,29H,13,16-17H2,1-2H3,(H,38,43);1-7,10,15,21H,8-9H2,(H,22,23);3-7H,8H2,1-2H3/t22-,29+;10-,15+;/m11./s1.
What are the key properties of [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?
[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 has a molecular weight of 1366.70 g/mol, XLogP of 12.12, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160819629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).