4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide

C33H33FN4O4S — CID 155318036

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N[C@@]34CC3[C@@H](S(C)(=O)=O)C4)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C33H33FN4O4S/c1-32(2,18-42-3)30-29(19-5-7-20(8-6-19)31(39)36-33-15-25(33)28(16-33)43(4,40)41)24-14-26-21(17-35-37-26)13-27(24)38(30)23-11-9-22(34)10-12-23/h5-14,17,25,28H,15-16,18H2,1-4H3,(H,35,37)(H,36,39)/t25?,28-,33+/m0/s1
InChIKeyJKRKUBUHGVBNHQ-KTYFBIDJSA-N
MW600.72 g/mol
LogP5.54
Rot. Bonds8

About 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide (PubChem CID 155318036) has the molecular formula C33H33FN4O4S and a molecular weight of 600.72 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide
PubChem CID155318036
Molecular FormulaC33H33FN4O4S
Molecular Weight600.72 g/mol
Exact Mass600.22
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N[C@@]34CC3[C@@H](S(C)(=O)=O)C4)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C33H33FN4O4S/c1-32(2,18-42-3)30-29(19-5-7-20(8-6-19)31(39)36-33-15-25(33)28(16-33)43(4,40)41)24-14-26-21(17-35-37-26)13-27(24)38(30)23-11-9-22(34)10-12-23/h5-14,17,25,28H,15-16,18H2,1-4H3,(H,35,37)(H,36,39)/t25?,28-,33+/m0/s1
InChIKeyJKRKUBUHGVBNHQ-KTYFBIDJSA-N
XLogP5.54
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide (CID 155318036) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)N[C@@]34CC3[C@@H](S(C)(=O)=O)C4)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide?
The InChIKey is JKRKUBUHGVBNHQ-KTYFBIDJSA-N. The full InChI is InChI=1S/C33H33FN4O4S/c1-32(2,18-42-3)30-29(19-5-7-20(8-6-19)31(39)36-33-15-25(33)28(16-33)43(4,40)41)24-14-26-21(17-35-37-26)13-27(24)38(30)23-11-9-22(34)10-12-23/h5-14,17,25,28H,15-16,18H2,1-4H3,(H,35,37)(H,36,39)/t25?,28-,33+/m0/s1.
What are the key properties of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide has a molecular weight of 600.72 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(1R,3S)-3-methylsulfonyl-1-bicyclo[2.1.0]pentanyl]benzamide is sourced from PubChem (CID 155318036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).