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

C31H30FN5O5S — CID 137359190

IUPACN-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
SMILESCc1cc2cc(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)[nH]c2cc1NS(=O)(=O)C1CCOCC1
InChIInChI=1S/C31H30FN5O5S/c1-18-13-20-15-27(35-26(20)16-25(18)36-43(39,40)22-9-11-41-12-10-22)30(38)23-17-34-37(31(23)33)28-8-7-21(14-19(28)2)42-29-6-4-3-5-24(29)32/h3-8,13-17,22,35-36H,9-12,33H2,1-2H3
InChIKeyQIVQIXDYIQWHAX-UHFFFAOYSA-N
MW603.68 g/mol
LogP5.64
Rot. Bonds8

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

N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide (PubChem CID 137359190) has the molecular formula C31H30FN5O5S and a molecular weight of 603.68 g/mol. Its IUPAC name is N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
PubChem CID137359190
Molecular FormulaC31H30FN5O5S
Molecular Weight603.68 g/mol
Exact Mass603.20
IUPAC NameN-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
SMILESCc1cc2cc(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)[nH]c2cc1NS(=O)(=O)C1CCOCC1
InChIInChI=1S/C31H30FN5O5S/c1-18-13-20-15-27(35-26(20)16-25(18)36-43(39,40)22-9-11-41-12-10-22)30(38)23-17-34-37(31(23)33)28-8-7-21(14-19(28)2)42-29-6-4-3-5-24(29)32/h3-8,13-17,22,35-36H,9-12,33H2,1-2H3
InChIKeyQIVQIXDYIQWHAX-UHFFFAOYSA-N
XLogP5.64
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 55.64
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-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide?
The IUPAC name of N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide (CID 137359190) is N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide.
What is the SMILES notation for N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide?
The canonical SMILES for N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide is Cc1cc2cc(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)[nH]c2cc1NS(=O)(=O)C1CCOCC1.
What is the InChIKey of N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide?
The InChIKey is QIVQIXDYIQWHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O5S/c1-18-13-20-15-27(35-26(20)16-25(18)36-43(39,40)22-9-11-41-12-10-22)30(38)23-17-34-37(31(23)33)28-8-7-21(14-19(28)2)42-29-6-4-3-5-24(29)32/h3-8,13-17,22,35-36H,9-12,33H2,1-2H3.
What are the key properties of N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide?
N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide has a molecular weight of 603.68 g/mol, XLogP of 5.64, 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-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide is sourced from PubChem (CID 137359190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).