N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide

C30H28F2N6O5S — CID 137359051

IUPACN-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide
SMILESCc1cc2cc(C(=O)c3cnn(-c4c(C)cc(Oc5ccccc5F)cc4F)c3N)[nH]c2cc1NS(=O)(=O)N1CCOCC1
InChIInChI=1S/C30H28F2N6O5S/c1-17-11-19-13-26(35-25(19)15-24(17)36-44(40,41)37-7-9-42-10-8-37)29(39)21-16-34-38(30(21)33)28-18(2)12-20(14-23(28)32)43-27-6-4-3-5-22(27)31/h3-6,11-16,35-36H,7-10,33H2,1-2H3
InChIKeyZFDZZXQHTVBIPI-UHFFFAOYSA-N
MW622.65 g/mol
LogP4.84
Rot. Bonds8

About N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide

N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide (PubChem CID 137359051) has the molecular formula C30H28F2N6O5S and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide
PubChem CID137359051
Molecular FormulaC30H28F2N6O5S
Molecular Weight622.65 g/mol
Exact Mass622.18
IUPAC NameN-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide
SMILESCc1cc2cc(C(=O)c3cnn(-c4c(C)cc(Oc5ccccc5F)cc4F)c3N)[nH]c2cc1NS(=O)(=O)N1CCOCC1
InChIInChI=1S/C30H28F2N6O5S/c1-17-11-19-13-26(35-25(19)15-24(17)36-44(40,41)37-7-9-42-10-8-37)29(39)21-16-34-38(30(21)33)28-18(2)12-20(14-23(28)32)43-27-6-4-3-5-22(27)31/h3-6,11-16,35-36H,7-10,33H2,1-2H3
InChIKeyZFDZZXQHTVBIPI-UHFFFAOYSA-N
XLogP4.84
TPSA144.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.65
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide?
The IUPAC name of N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide (CID 137359051) is N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide.
What is the SMILES notation for N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide?
The canonical SMILES for N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide is Cc1cc2cc(C(=O)c3cnn(-c4c(C)cc(Oc5ccccc5F)cc4F)c3N)[nH]c2cc1NS(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide?
The InChIKey is ZFDZZXQHTVBIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O5S/c1-17-11-19-13-26(35-25(19)15-24(17)36-44(40,41)37-7-9-42-10-8-37)29(39)21-16-34-38(30(21)33)28-18(2)12-20(14-23(28)32)43-27-6-4-3-5-22(27)31/h3-6,11-16,35-36H,7-10,33H2,1-2H3.
What are the key properties of N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide?
N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide has a molecular weight of 622.65 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]morpholine-4-sulfonamide is sourced from PubChem (CID 137359051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).