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

C32H32FN5O4 — CID 155317832

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N[C@H]3C[C@H](CO)NC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H32FN5O4/c1-32(2,17-42-3)29-28(18-4-6-19(7-5-18)30(40)36-26-13-22(16-39)35-31(26)41)24-14-25-20(15-34-37-25)12-27(24)38(29)23-10-8-21(33)9-11-23/h4-12,14-15,22,26,39H,13,16-17H2,1-3H3,(H,34,37)(H,35,41)(H,36,40)/t22-,26+/m1/s1
InChIKeyYKNHEQMOUIDBGB-GJZUVCINSA-N
MW569.64 g/mol
LogP4.22
Rot. Bonds8

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

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 155317832) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 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-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID155317832
Molecular FormulaC32H32FN5O4
Molecular Weight569.64 g/mol
Exact Mass569.24
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N[C@H]3C[C@H](CO)NC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H32FN5O4/c1-32(2,17-42-3)29-28(18-4-6-19(7-5-18)30(40)36-26-13-22(16-39)35-31(26)41)24-14-25-20(15-34-37-25)12-27(24)38(29)23-10-8-21(33)9-11-23/h4-12,14-15,22,26,39H,13,16-17H2,1-3H3,(H,34,37)(H,35,41)(H,36,40)/t22-,26+/m1/s1
InChIKeyYKNHEQMOUIDBGB-GJZUVCINSA-N
XLogP4.22
TPSA121.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]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-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide (CID 155317832) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]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-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]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-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)N[C@H]3C[C@H](CO)NC3=O)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-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is YKNHEQMOUIDBGB-GJZUVCINSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-32(2,17-42-3)29-28(18-4-6-19(7-5-18)30(40)36-26-13-22(16-39)35-31(26)41)24-14-25-20(15-34-37-25)12-27(24)38(29)23-10-8-21(33)9-11-23/h4-12,14-15,22,26,39H,13,16-17H2,1-3H3,(H,34,37)(H,35,41)(H,36,40)/t22-,26+/m1/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-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 569.64 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 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-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155317832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).