2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane

C58H60Cl2F4N12O7 — CID 159289447

IUPAC2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CC(=O)Nc2cccc(Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Nc1cccc(Cl)c1F
InChIInChI=1S/C28H25ClF2N6O3.C22H22FN5O4.C6H5ClFN.2CH4/c1-15(38)28-21-8-17(18-11-32-16(2)33-12-18)6-7-24(21)37(35-28)14-26(40)36-13-19(30)9-20(36)10-25(39)34-23-5-3-4-22(29)27(23)31;1-12(29)22-18-5-14(15-8-24-13(2)25-9-15)3-4-19(18)28(26-22)11-20(30)27-10-16(23)6-17(27)7-21(31)32;7-4-2-1-3-5(9)6(4)8;;/h3-8,11-12,19-20H,9-10,13-14H2,1-2H3,(H,34,39);3-5,8-9,16-17H,6-7,10-11H2,1-2H3,(H,31,32);1-3H,9H2;2*1H4/t19-,20+;16-,17+;;;/m11.../s1
InChIKeyKZXRMIFMGMMMGW-CXFWERIDSA-N
MW1184.09 g/mol
LogP10.52
Rot. Bonds13

About 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane

2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane (PubChem CID 159289447) has the molecular formula C58H60Cl2F4N12O7 and a molecular weight of 1184.09 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane.

Molecular Properties

Compound Name2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane
PubChem CID159289447
Molecular FormulaC58H60Cl2F4N12O7
Molecular Weight1184.09 g/mol
Exact Mass1182.40
IUPAC Name2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CC(=O)Nc2cccc(Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Nc1cccc(Cl)c1F
InChIInChI=1S/C28H25ClF2N6O3.C22H22FN5O4.C6H5ClFN.2CH4/c1-15(38)28-21-8-17(18-11-32-16(2)33-12-18)6-7-24(21)37(35-28)14-26(40)36-13-19(30)9-20(36)10-25(39)34-23-5-3-4-22(29)27(23)31;1-12(29)22-18-5-14(15-8-24-13(2)25-9-15)3-4-19(18)28(26-22)11-20(30)27-10-16(23)6-17(27)7-21(31)32;7-4-2-1-3-5(9)6(4)8;;/h3-8,11-12,19-20H,9-10,13-14H2,1-2H3,(H,34,39);3-5,8-9,16-17H,6-7,10-11H2,1-2H3,(H,31,32);1-3H,9H2;2*1H4/t19-,20+;16-,17+;;;/m11.../s1
InChIKeyKZXRMIFMGMMMGW-CXFWERIDSA-N
XLogP10.52
TPSA254.38 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.09
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane with MolForge

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Related Compounds

(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-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126642920
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-(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]-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]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 158704506
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
(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
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 135178911
(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
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
[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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane?
The IUPAC name of 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane (CID 159289447) is 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane.
What is the SMILES notation for 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane?
The canonical SMILES for 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane is C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CC(=O)Nc2cccc(Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Nc1cccc(Cl)c1F.
What is the InChIKey of 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane?
The InChIKey is KZXRMIFMGMMMGW-CXFWERIDSA-N. The full InChI is InChI=1S/C28H25ClF2N6O3.C22H22FN5O4.C6H5ClFN.2CH4/c1-15(38)28-21-8-17(18-11-32-16(2)33-12-18)6-7-24(21)37(35-28)14-26(40)36-13-19(30)9-20(36)10-25(39)34-23-5-3-4-22(29)27(23)31;1-12(29)22-18-5-14(15-8-24-13(2)25-9-15)3-4-19(18)28(26-22)11-20(30)27-10-16(23)6-17(27)7-21(31)32;7-4-2-1-3-5(9)6(4)8;;/h3-8,11-12,19-20H,9-10,13-14H2,1-2H3,(H,34,39);3-5,8-9,16-17H,6-7,10-11H2,1-2H3,(H,31,32);1-3H,9H2;2*1H4/t19-,20+;16-,17+;;;/m11.../s1.
What are the key properties of 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane?
2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane has a molecular weight of 1184.09 g/mol, XLogP of 10.52, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane is sourced from PubChem (CID 159289447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).