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

C32H32FN5O3 — CID 155318275

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(6-oxopiperidin-3-yl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NC3CCC(=O)NC3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H32FN5O3/c1-32(2,18-41-3)30-29(19-4-6-20(7-5-19)31(40)36-23-10-13-28(39)34-17-23)25-15-26-21(16-35-37-26)14-27(25)38(30)24-11-8-22(33)9-12-24/h4-9,11-12,14-16,23H,10,13,17-18H2,1-3H3,(H,34,39)(H,35,37)(H,36,40)
InChIKeyBTWOUUFCIGQGSW-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.25
Rot. Bonds7

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

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(6-oxopiperidin-3-yl)benzamide (PubChem CID 155318275) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 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-(6-oxopiperidin-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-(6-oxopiperidin-3-yl)benzamide
PubChem CID155318275
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(6-oxopiperidin-3-yl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NC3CCC(=O)NC3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H32FN5O3/c1-32(2,18-41-3)30-29(19-4-6-20(7-5-19)31(40)36-23-10-13-28(39)34-17-23)25-15-26-21(16-35-37-26)14-27(25)38(30)24-11-8-22(33)9-12-24/h4-9,11-12,14-16,23H,10,13,17-18H2,1-3H3,(H,34,39)(H,35,37)(H,36,40)
InChIKeyBTWOUUFCIGQGSW-UHFFFAOYSA-N
XLogP5.25
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(6-oxopiperidin-3-yl)benzamide with MolForge

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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-(6-oxopiperidin-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-(6-oxopiperidin-3-yl)benzamide (CID 155318275) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(6-oxopiperidin-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-(6-oxopiperidin-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-(6-oxopiperidin-3-yl)benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NC3CCC(=O)NC3)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-(6-oxopiperidin-3-yl)benzamide?
The InChIKey is BTWOUUFCIGQGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-32(2,18-41-3)30-29(19-4-6-20(7-5-19)31(40)36-23-10-13-28(39)34-17-23)25-15-26-21(16-35-37-26)14-27(25)38(30)24-11-8-22(33)9-12-24/h4-9,11-12,14-16,23H,10,13,17-18H2,1-3H3,(H,34,39)(H,35,37)(H,36,40).
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-(6-oxopiperidin-3-yl)benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(6-oxopiperidin-3-yl)benzamide has a molecular weight of 553.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(6-oxopiperidin-3-yl)benzamide is sourced from PubChem (CID 155318275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).