[4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone

C32H35FN4O4S — CID 155734504

IUPAC[4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CCC(S(C)(=O)=O)C3)cc2)c2cc3[nH]ncc3cc2n1C1=CC=C(F)CC1
InChIInChI=1S/C32H35FN4O4S/c1-32(2,19-41-3)30-29(20-5-7-21(8-6-20)31(38)36-14-13-25(18-36)42(4,39)40)26-16-27-22(17-34-35-27)15-28(26)37(30)24-11-9-23(33)10-12-24/h5-9,11,15-17,25H,10,12-14,18-19H2,1-4H3,(H,34,35)
InChIKeyBTTJKVMFTPLMOJ-UHFFFAOYSA-N
MW590.72 g/mol
LogP5.86
Rot. Bonds7

About [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone

[4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone (PubChem CID 155734504) has the molecular formula C32H35FN4O4S and a molecular weight of 590.72 g/mol. Its IUPAC name is [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
PubChem CID155734504
Molecular FormulaC32H35FN4O4S
Molecular Weight590.72 g/mol
Exact Mass590.24
IUPAC Name[4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CCC(S(C)(=O)=O)C3)cc2)c2cc3[nH]ncc3cc2n1C1=CC=C(F)CC1
InChIInChI=1S/C32H35FN4O4S/c1-32(2,19-41-3)30-29(20-5-7-21(8-6-20)31(38)36-14-13-25(18-36)42(4,39)40)26-16-27-22(17-34-35-27)15-28(26)37(30)24-11-9-23(33)10-12-24/h5-9,11,15-17,25H,10,12-14,18-19H2,1-4H3,(H,34,35)
InChIKeyBTTJKVMFTPLMOJ-UHFFFAOYSA-N
XLogP5.86
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone (CID 155734504) is [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone is COCC(C)(C)c1c(-c2ccc(C(=O)N3CCC(S(C)(=O)=O)C3)cc2)c2cc3[nH]ncc3cc2n1C1=CC=C(F)CC1.
What is the InChIKey of [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The InChIKey is BTTJKVMFTPLMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O4S/c1-32(2,19-41-3)30-29(20-5-7-21(8-6-20)31(38)36-14-13-25(18-36)42(4,39)40)26-16-27-22(17-34-35-27)15-28(26)37(30)24-11-9-23(33)10-12-24/h5-9,11,15-17,25H,10,12-14,18-19H2,1-4H3,(H,34,35).
What are the key properties of [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
[4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone has a molecular weight of 590.72 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorocyclohexa-1,3-dien-1-yl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 155734504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).