4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide

C92H91F3N14O10S — CID 158702303

IUPAC4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N(C)CCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)N3CCNC(=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)N[C@H]3CNC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H30FN5O3.C31H33FN4O4S.C30H28FN5O3/c1-31(2,18-40-3)29-28(19-4-6-20(7-5-19)30(39)36-13-12-33-27(38)17-36)24-15-25-21(16-34-35-25)14-26(24)37(29)23-10-8-22(32)9-11-23;1-31(2,19-40-4)29-28(20-6-8-21(9-7-20)30(37)35(3)14-15-41(5,38)39)25-17-26-22(18-33-34-26)16-27(25)36(29)24-12-10-23(32)11-13-24;1-30(2,16-39-3)27-26(17-4-6-18(7-5-17)28(37)34-24-15-32-29(24)38)22-13-23-19(14-33-35-23)12-25(22)36(27)21-10-8-20(31)9-11-21/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,33,38)(H,34,35);6-13,16-18H,14-15,19H2,1-5H3,(H,33,34);4-14,24H,15-16H2,1-3H3,(H,32,38)(H,33,35)(H,34,37)/t;;24-/m..0/s1
InChIKeyIHRPHDQDESTKDJ-DBLDIOKPSA-N
MW1641.89 g/mol
LogP14.63
Rot. Bonds22

About 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide

4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide (PubChem CID 158702303) has the molecular formula C92H91F3N14O10S and a molecular weight of 1641.89 g/mol. Its IUPAC name is 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide
PubChem CID158702303
Molecular FormulaC92H91F3N14O10S
Molecular Weight1641.89 g/mol
Exact Mass1640.67
IUPAC Name4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N(C)CCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)N3CCNC(=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)N[C@H]3CNC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H30FN5O3.C31H33FN4O4S.C30H28FN5O3/c1-31(2,18-40-3)29-28(19-4-6-20(7-5-19)30(39)36-13-12-33-27(38)17-36)24-15-25-21(16-34-35-25)14-26(24)37(29)23-10-8-22(32)9-11-23;1-31(2,19-40-4)29-28(20-6-8-21(9-7-20)30(37)35(3)14-15-41(5,38)39)25-17-26-22(18-33-34-26)16-27(25)36(29)24-12-10-23(32)11-13-24;1-30(2,16-39-3)27-26(17-4-6-18(7-5-17)28(37)34-24-15-32-29(24)38)22-13-23-19(14-33-35-23)12-25(22)36(27)21-10-8-20(31)9-11-21/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,33,38)(H,34,35);6-13,16-18H,14-15,19H2,1-5H3,(H,33,34);4-14,24H,15-16H2,1-3H3,(H,32,38)(H,33,35)(H,34,37)/t;;24-/m..0/s1
InChIKeyIHRPHDQDESTKDJ-DBLDIOKPSA-N
XLogP14.63
TPSA290.58 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.89
LogP ≤ 514.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide with MolForge

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Related Compounds

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide
CID 155285020
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide
CID 155285158
[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone
CID 155285215
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide
CID 155317820
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide
CID 155317827
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide
CID 155317828
4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one
CID 155317833
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-4-yl)benzamide
CID 155317885
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-3-yl)benzamide
CID 155317887
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide
CID 155317943
[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 155317955
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 155317976

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide?
The IUPAC name of 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide (CID 158702303) is 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide.
What is the SMILES notation for 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide?
The canonical SMILES for 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)N(C)CCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)N3CCNC(=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.COCC(C)(C)c1c(-c2ccc(C(=O)N[C@H]3CNC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide?
The InChIKey is IHRPHDQDESTKDJ-DBLDIOKPSA-N. The full InChI is InChI=1S/C31H30FN5O3.C31H33FN4O4S.C30H28FN5O3/c1-31(2,18-40-3)29-28(19-4-6-20(7-5-19)30(39)36-13-12-33-27(38)17-36)24-15-25-21(16-34-35-25)14-26(24)37(29)23-10-8-22(32)9-11-23;1-31(2,19-40-4)29-28(20-6-8-21(9-7-20)30(37)35(3)14-15-41(5,38)39)25-17-26-22(18-33-34-26)16-27(25)36(29)24-12-10-23(32)11-13-24;1-30(2,16-39-3)27-26(17-4-6-18(7-5-17)28(37)34-24-15-32-29(24)38)22-13-23-19(14-33-35-23)12-25(22)36(27)21-10-8-20(31)9-11-21/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,33,38)(H,34,35);6-13,16-18H,14-15,19H2,1-5H3,(H,33,34);4-14,24H,15-16H2,1-3H3,(H,32,38)(H,33,35)(H,34,37)/t;;24-/m..0/s1.
What are the key properties of 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide?
4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide has a molecular weight of 1641.89 g/mol, XLogP of 14.63, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methyl-N-(2-methylsulfonylethyl)benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S)-2-oxoazetidin-3-yl]benzamide is sourced from PubChem (CID 158702303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).