1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole

C49H47F2N9O4S2 — CID 166917349

IUPAC1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole
SMILESC#CCC1(c2cc3cnn(-c4ccc(F)cc4Cn4nnc5cc(CC6(c7cc8cnn(-c9ccc(F)cc9)c8cc7C)CCN(S(C)(=O)=O)C6)ccc54)c3cc2C)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C49H47F2N9O4S2/c1-6-15-48(16-18-56(30-48)65(4,61)62)41-24-36-28-53-60(47(36)21-32(41)2)44-14-10-39(51)23-37(44)29-58-45-13-7-34(22-43(45)54-55-58)26-49(17-19-57(31-49)66(5,63)64)42-25-35-27-52-59(46(35)20-33(42)3)40-11-8-38(50)9-12-40/h1,7-14,20-25,27-28H,15-19,26,29-31H2,2-5H3
InChIKeyXNBLUMWBTMCHGM-UHFFFAOYSA-N
MW928.10 g/mol
LogP7.12
Rot. Bonds11

About 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole

1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole (PubChem CID 166917349) has the molecular formula C49H47F2N9O4S2 and a molecular weight of 928.10 g/mol. Its IUPAC name is 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole
PubChem CID166917349
Molecular FormulaC49H47F2N9O4S2
Molecular Weight928.10 g/mol
Exact Mass927.32
IUPAC Name1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole
SMILESC#CCC1(c2cc3cnn(-c4ccc(F)cc4Cn4nnc5cc(CC6(c7cc8cnn(-c9ccc(F)cc9)c8cc7C)CCN(S(C)(=O)=O)C6)ccc54)c3cc2C)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C49H47F2N9O4S2/c1-6-15-48(16-18-56(30-48)65(4,61)62)41-24-36-28-53-60(47(36)21-32(41)2)44-14-10-39(51)23-37(44)29-58-45-13-7-34(22-43(45)54-55-58)26-49(17-19-57(31-49)66(5,63)64)42-25-35-27-52-59(46(35)20-33(42)3)40-11-8-38(50)9-12-40/h1,7-14,20-25,27-28H,15-19,26,29-31H2,2-5H3
InChIKeyXNBLUMWBTMCHGM-UHFFFAOYSA-N
XLogP7.12
TPSA141.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.10
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole with MolForge

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Related Compounds

5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
CID 170273838
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 166916461
5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole
CID 171467883
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
CID 166916490
5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273894
5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917346
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 166916893
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 166917082
5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273878
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole
CID 167337368
3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 166917357
5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273872

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole?
The IUPAC name of 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole (CID 166917349) is 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole.
What is the SMILES notation for 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole?
The canonical SMILES for 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole is C#CCC1(c2cc3cnn(-c4ccc(F)cc4Cn4nnc5cc(CC6(c7cc8cnn(-c9ccc(F)cc9)c8cc7C)CCN(S(C)(=O)=O)C6)ccc54)c3cc2C)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole?
The InChIKey is XNBLUMWBTMCHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47F2N9O4S2/c1-6-15-48(16-18-56(30-48)65(4,61)62)41-24-36-28-53-60(47(36)21-32(41)2)44-14-10-39(51)23-37(44)29-58-45-13-7-34(22-43(45)54-55-58)26-49(17-19-57(31-49)66(5,63)64)42-25-35-27-52-59(46(35)20-33(42)3)40-11-8-38(50)9-12-40/h1,7-14,20-25,27-28H,15-19,26,29-31H2,2-5H3.
What are the key properties of 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole?
1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole has a molecular weight of 928.10 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-[6-methyl-5-(1-methylsulfonyl-3-prop-2-ynylpyrrolidin-3-yl)indazol-1-yl]phenyl]methyl]-5-[[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-3-yl]methyl]benzotriazole is sourced from PubChem (CID 166917349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).