1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone

C34H30F4N4O4 — CID 160855618

IUPAC1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc3c(cc2OC(F)F)C=C(C(=O)c2cnn(-c4c(C)cc(Oc5ccccc5F)cc4F)c2N)C3)CC1
InChIInChI=1S/C34H30F4N4O4/c1-18-11-24(45-29-6-4-3-5-27(29)35)16-28(36)31(18)42-33(39)26(17-40-42)32(44)23-12-21-14-25(20-7-9-41(10-8-20)19(2)43)30(46-34(37)38)15-22(21)13-23/h3-6,11,13-17,20,34H,7-10,12,39H2,1-2H3
InChIKeySJUQKJGLKJIUDI-UHFFFAOYSA-N
MW634.63 g/mol
LogP6.98
Rot. Bonds8

About 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone

1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone (PubChem CID 160855618) has the molecular formula C34H30F4N4O4 and a molecular weight of 634.63 g/mol. Its IUPAC name is 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone
PubChem CID160855618
Molecular FormulaC34H30F4N4O4
Molecular Weight634.63 g/mol
Exact Mass634.22
IUPAC Name1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc3c(cc2OC(F)F)C=C(C(=O)c2cnn(-c4c(C)cc(Oc5ccccc5F)cc4F)c2N)C3)CC1
InChIInChI=1S/C34H30F4N4O4/c1-18-11-24(45-29-6-4-3-5-27(29)35)16-28(36)31(18)42-33(39)26(17-40-42)32(44)23-12-21-14-25(20-7-9-41(10-8-20)19(2)43)30(46-34(37)38)15-22(21)13-23/h3-6,11,13-17,20,34H,7-10,12,39H2,1-2H3
InChIKeySJUQKJGLKJIUDI-UHFFFAOYSA-N
XLogP6.98
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone (CID 160855618) is 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc3c(cc2OC(F)F)C=C(C(=O)c2cnn(-c4c(C)cc(Oc5ccccc5F)cc4F)c2N)C3)CC1.
What is the InChIKey of 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone?
The InChIKey is SJUQKJGLKJIUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4N4O4/c1-18-11-24(45-29-6-4-3-5-27(29)35)16-28(36)31(18)42-33(39)26(17-40-42)32(44)23-12-21-14-25(20-7-9-41(10-8-20)19(2)43)30(46-34(37)38)15-22(21)13-23/h3-6,11,13-17,20,34H,7-10,12,39H2,1-2H3.
What are the key properties of 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone?
1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone has a molecular weight of 634.63 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 160855618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).