[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone

C33H35FN4O4 — CID 155318095

IUPAC[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CCCC(O)(CO)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C33H35FN4O4/c1-32(2,20-42-3)30-29(21-5-7-22(8-6-21)31(40)37-14-4-13-33(41,18-37)19-39)26-16-27-23(17-35-36-27)15-28(26)38(30)25-11-9-24(34)10-12-25/h5-12,15-17,39,41H,4,13-14,18-20H2,1-3H3,(H,35,36)
InChIKeyRINYWAMSWFASKR-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.20
Rot. Bonds7

About [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone

[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 155318095) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 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]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID155318095
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC Name[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CCCC(O)(CO)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C33H35FN4O4/c1-32(2,20-42-3)30-29(21-5-7-22(8-6-21)31(40)37-14-4-13-33(41,18-37)19-39)26-16-27-23(17-35-36-27)15-28(26)38(30)25-11-9-24(34)10-12-25/h5-12,15-17,39,41H,4,13-14,18-20H2,1-3H3,(H,35,36)
InChIKeyRINYWAMSWFASKR-UHFFFAOYSA-N
XLogP5.20
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide
CID 10227663
(2S)-1-[4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 146521991
3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanamide
CID 146522215
1-[4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexyl]-2-hydroxyethanone
CID 153564822
4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284964
4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284967
4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284988
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284999
4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285027
N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
CID 155285030
4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285046
4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285051

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]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 155318095) is [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone.
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]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone is COCC(C)(C)c1c(-c2ccc(C(=O)N3CCCC(O)(CO)C3)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]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is RINYWAMSWFASKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-32(2,20-42-3)30-29(21-5-7-22(8-6-21)31(40)37-14-4-13-33(41,18-37)19-39)26-16-27-23(17-35-36-27)15-28(26)38(30)25-11-9-24(34)10-12-25/h5-12,15-17,39,41H,4,13-14,18-20H2,1-3H3,(H,35,36).
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]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 570.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 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]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 155318095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).